Molinspiration Publications 2015

Hundreds of researchers from academia and industry are using Molinspiration software and free Molinspiration molecular property calculation services, what resulted in nearly 3000 publications so far. Some publications citing and acknowledging Molinspiration are shown below.

Virtual Screening of Molecular Properties and Bioactivity Score of Boswellic Acid Derivatives in Search of Potent Anti-Inflammatory Lead Molecule.
SA Khan, S Kumar, AM Maqsood -

Computer aided identification of sodium channel blockers in the clinical treatment of epilepsy using molecular docking tools
U Shaheen, J Akka, JS Hinore, A Girdhar… - …

Molecular docking of selected phytocompounds with H1N1 Proteins
MI Alhazmi - Bioinformation

IN SILICO STUDIES ON NEW INDAZOLE DERIVATIVES AS GSK-3β INHIBITORS
N Balakrishnan, JS Raj… - International Journal of …

Synthesis, characterization, and POM analysis of novel bioactive imidazolium-based ionic liquids
M Messali, MR Aouad, AAS Ali, N Rezki… - Medicinal Chemistry …

Synthesis, spectral characterization and in vitro antibacterial evaluation and Petra/Osiris/
S Nadeem, M Sirajuddin, S Ahmad, SA Tirmizi… - Alexandria Journal of …

Design of COX-1 Inhibitors Utilizing Class I Isosteres, Class II Isosteres, and Nonclassical Bioisosteres for Substituent Substitution on Proved Parent Structures
R Bartzatt - researchgate.net

WORLD JOURNAL OF PHARMACEUTICAL RESEARCH
A MOLECULAR DOCKING -

Homology modelling of drug targeted proteins from microbial pathogens and structure based computer aided drug designing
K Kasturi -

Evidences for “molecular volume fitting” concept in crystal growing from water solutions
RGS Rao, N Kanagathara, K Pawlus, MK Marchewka - derpharmachemica.com

PHARMACEUTICAL PROPERTIES AND DRUG LIKENESS OF ANTICANCER DRUGS ADMINISTERED FOR THE CLINICAL TREATMENT OF LUNG CANCER
R Bartzatt - researchgate.net

Computer aided drug design CADD studies on human histamine H2 receptor hHH2R
KV Swamy -

PYROBUTOL MAY BE AN ALTERNATIVE TO ETHAMBUTAL: DOCKING BASED AND QUNATUM COMPUTATION BASED COMPARATIVE STUDY
A Bag, PK Ghorai - academia.edu

MOLECULAR DESCRIPTORS AND BIOACTIVITY SCORES OF 6-SUBSTITUTED BENZIMIDAZOLE-2-CARBAMATES AS POTENTIAL ANTICANCER AGENTS
M Raghunath, A Singh, CL Viswanathan -

In-silico designing of NKK: A better ligand than Aciclovir against Herpes Simplex Virus
KK Jeswara, A Kumari, K Singh - Indian Journal of …

Screening and molecular properties of bis-derivatives of spiro [indole-3, 1'-pyrrolo [3, 4-c] pyrrole] in a search for potential inhibitors of protein kinases
EI Syumka, RG Redkin, LA Shemchuk, VP Chernykh… -

International Journ Pharmaceu
S Bio-Activity -

IN SILICO ADME AND BIOACTIVITY PREDICTION OF PHYTOCONSTITUENTS OF MORINGA OLEIFERA AGAINST ALZHEIMER'S DISEASE
LR Samant, VC Sangar, A Rege… - … American Journal of …

Antileishmanial activity and computational studies of some hydrazone derivatives possessing quinoline nucleus
EA Alodeani, M Arshad, MA Izhari - In vitro

TB Drug Potency of a Structure Modified Derivative of Ethambutol: A Docking Based and Quantum-Chemical Comparison Study
A Bag -

Antiproliferative and Structure Activity Relationships of Amaryllidaceae Alkaloids
JC Cedrón, ÁG Ravelo, LG León, JM Padrón… - Molecules

Molecular docking based screening of GABA (A) receptor inhibitors from plant derivatives
MM Sahila, PP Babitha, S Bandaru, A Nayarisseri… - …

POM Analyses of Constituents of Rosmarinus officinalis and Their Synergistic Effect in Experimental Diabetic Rats
E Header, N ElSawy, M El-Boshy… - … of Bioanalysis & …

Molecular Modeling Studied for Inhibition of Calcium Channel Receptor: A Strategy for the development of new Antiepileptic Drug
V Raj, A Rai, D Kumar, V Kumar - PharmaTutor

Eco-friendly synthesis, physicochemical studies, biological assay and molecular docking of steroidal oxime-ethers
M Alam, DU Lee -

In-silico Analysis of Drugs against Non-structural Protein Causing Rift Valley Fever
S Srivastava, A Suri, R Sethia, V Sharma - krishisanskriti.org

Comparative sequence-and structure-inspired drug design for PilF protein of Neisseria meningitidis
AS Mehta, K Snigdha… - Human …

MICROWAVE ASSISTED SYNTHESIS OF 4-SUBSTITUTED POLYHYDROXLIDENE-2-PHENYL OXAZOLIDINE-5-ONES
B Anupama, KC Lakshmi, JN Sindhura -

Synthesis, characterisation and anthelminthic activity of some novel 1, 4 Disubstituted azetidinones
C Sujani, K Radhika, KK Rajasekhar, V Shankarananth - ijntps.org

In silico design, synthesis and pharmacological screening of quinazolinones as NMDA receptor antagonists for anticonvulsant activity: part II
AG Nerkar, M Sahu, S Valvi… - Journal of Young …

FAF-Drugs3: a web server for compound property calculation and chemical library design
D Lagorce, O Sperandio, JB Baell… - Nucleic acids …

Antileishmanial screening, physicochemical properties and drug likeness of pyrazole carbaldehyde derivatives
EA Alodeani, MA Izhari, M Arshad -

DRUG LIKENESS AND PHYSICOCHEMICAL PROPERTIES EVALUATION OF THE ALKALOIDS FOUND IN BLACK PEPPER: PIPERINE, PIPERIDINE, …
EA Alodeani, M Arshad, MA Izhari - European Journal of Pharma and …

Determination of potential phytochemical inhibitor for NDM-1 using different algorithms
A Agrawal, S Varghese, R Choudhary, P Swaminathan -

In Silico Prediction of Biological Activity, Selected Pharmacokinetic and Toxicity Profile of Some 2, 4, 6-Trisubstituted Pyrimidines Derived from Guanabenz and …
KK Rajasekhar, AS Surur, YT Mekonnen… - academia.edu

2′-Hydroxy flavanone derivatives as an inhibitors of pro-inflammatory mediators: Experimental and molecular docking studies
NK Patel, K Bairwa, R Gangwal, G Jaiswal… - Bioorganic & medicinal …

S Rani, D Cherian, S Thomas… - JOURNAL OF …, 2015 - SCIENTIFIC PUBL-INDIA 5-A, NEW …
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Microwave-Assisted Synthesis, in silico ADME Prediction and Antibacterial Study of 2-(Substituted acetamido)-5-Nitrobenzophenone Derivatives
T Li, S Singh, X Zhai, X Meng… - Asian Journal of …

In silico Design and Analysis of G. Moniliformis Class II Hydrophobin Inhibitor as a Potential Antifungal Drug
C Mawere, S Kumar - Materials Today: Proceedings

World Journal of Pharmaceutical Sciences
M Raghunath, G Mohan, CL Viswanathan - wjpsonline.org

Evaluation of Hymenodictyon excelsum Phytochemical's Therapeutic Value Against Prostate Cancer by Molecular Docking Study
MM Rahman - Jundishapur journal of natural pharmaceutical …

In silico Computational Prediction of Anti-Breast Cancer Effect of Abruquinones from Abrus Precatorius L
M Rahman, S Hossain - Biores Comm

Molecular Modeling and In Silico Evaluation of Novel Pyridazinones Derivatives as Anticonvulsant Agents
A Husain, SL Khokra, P Thakur… - In Silico & In Vitro …

POM analysis of phytotoxic agents from Pistacia integerrima stewart
A Rauf, G Uddin, BS Siddiqui, H Khan… - Current Bioactive …

ANTIOXIDANT, ANTIMICROBIAL, ANTIPROLIFERATIVE ACTIVITIES AND IN SILICO DRUG LIKENESS PREDICTION OF PURIFIED MHH COMPOUND, ISOLATED …
MK Mvs, SV Rajagopal - International Journal of Pharmacy …

Modern strategy for new medicine research: study of pharmacological activities of riachin, A non-cyanogenic cyanoglucoside extracted from bauhinia pentandra
PAM de Farias, ALAR Martin, PG Pinheiro… - … Archives of Medicine

Molecular Modeling, Docking and ADMET of Dimethylthiohydantoin Derivatives for Prostate Cancer Treatment
K Lotfy - Journal of Biophysical Chemistry

Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium (II) Complexes: The Power Force of Organometallics …
TB Hadda, ZK Genc, VH Masand… - Acta Chimica …

Design, synthesis and biological evaluation of quinazoline derivatives as anti-trypanosomatid and anti-plasmodial agents
C Mendoza-Martínez, J Correa-Basurto… - European journal of …

Investigation of the Local Environment of Hydrophobic End Groups on Polyethylene Glycol (PEG) Brushes Using Fluorometry: Relationship to Click Chemistry …
CVHH Chen, BP Triana, RK Prud'homme - ACS Macro Letters

In-Silico Analogue Preparation and Toxicity Risk Assessment of the Yohimbine as α2 Adrengenic Receptor Inhibitors
N Tufchi - CT International Journal of Pharmaceutical & …

POM analyses of anti-kinase activity of thirteen peptide alkaloids extracted from Zizyphus species
MH Youssoufi, TB Hadda, I Warad, MM Naseer… - Medicinal Chemistry …

Rational Drug Design For Identifying Novel Target Inhibitors for Tuberculosis with Components of Asparagus racemosus
S Chakraborty, J Buragohain, S Johari, S Sinha - Journal of Science

Potential Antineoplastic Structural Variations of Uracil Mustard (Uramustine) Retaining Cytotoxic Activity and Drug-likeness Suitable for Oral Administration
R Bartzatt - leukemia - researchgate.net

POM analyses of Raltegravir derivatives: A new reflection enlightening the mechanism of HIV-integrase inhibition
S Lahsasni, TB Hadda, V Masand, NB Pathan… - Research on Chemical …

Identification of high affinity non-peptidic small molecule inhibitors of MDM2-p53 interactions through structure-based virtual screening strategies
S Bandaru, D Ponnala, C Lakkaraju… - Asian Pacific Journal …

Performance of different carbonaceous materials for emerging pollutants adsorption
Y Patiño, E Díaz, S Ordóñez - Chemosphere

A Computational approach for identification of Phytochemicals for targeting and optimizing the inhibitors of Heat shock proteins
MS Susmi, RS Kumar, V Sreelakshmi… - Research Journal of …

Synthesis, Quantum mechanical calculation and in silico screening of novel hydrazone derivatives as Mycobacterium tuberculosis enoyl reductase inhibitors
RT Jampana, N Swathi… - International …

Theoretical design of new indole-3-carboxamide derivatives as renin inhibitors
EG da Mota, MH Duarte, EFF da Cunha… - Medicinal Chemistry …

Studies on the Constituents of Rosmarinus officinalis and Their Synergistic Effect in Experimental Diabetic Rats
MS El-Boshy, EA Header, NA ElSawy… - Journal of …

Primjena kromatografskih tehnika za predviđanje apsorpcije gemcitabina
H Goričanec -

COMPUTATIONAL STUDIES OF NEW CYCLIC UREAS AS POTENTIAL INHIBITORS OF HIV-1 PROTEASE
D Knežević, H Rimac, M Bojić, Ž Debeljak… - 5. hrvatski kongres …

Dansyl-carbazole AIEE material for selective recognition of thiourea derivatives
S Sharma, CP Pradeep, A Dhir - New Journal of Chemistry

Synthesis, bioactivity, molecular docking and POM analyses of novel substituted thieno [2, 3-b] thiophenes and related congeners
YN Mabkhot, FD Aldawsari, SS Al-Showiman… - Molecules

Pharmacophore based virtual screening and molecular docking studies of inherited compounds against Ebola virus receptor proteins
R Shah, PK Panda, P Patel… - World J Pharm Pharm Sci

Comparison of multi-recognition molecularly imprinted polymers for recognition of melamine, cyromazine, triamterene, and trimethoprim
XH Wang, J Zhang, C Peng, Q Dong, YP Huang… - Analytical and …

An In-Silico Evaluation of Some Novel Curcumin Derivatives for Antibacterial Activity Against Methicillin Resistant Staphylococcus Aureus.
H Masroor, M Parvateesam, JR Daddam, NV Naidu -

Modelling of absorption, distribution and physicochemical properties of AT1 receptor antagonists/Modelovanie absorpcie, distribúcie a fyzikálnochemických vlastnosti …
P Ježko, V Žufková, M Remko - Acta Facultatis Pharmaceuticae …

Synthesis, antihelmintic and insilico evaluation of 5-(substituted styryl)-5-(benzylideneamino)-1, 2, 4-triazolidine-3-ones
KS Rani, D Rajesh, K Priyanka, KNVC Lakshmi - derpharmachemica.com

In silico pharmacokinetic and molecular docking studies of small molecules derived from Indigofera aspalathoides Vahl targeting receptor tyrosine kinases
SK Paramashivam, K Elayaperumal… - …

Antiproliferative activity of N-butanol floral extract from butea monosperma against hct 116 colon cancer cells; drug likeness properties and in silico evaluation of …
N POLACHI, P NAGARAJA… - Asian J Pharm Clin …

In silico assessment of drug-like properties of alkaloids from Areca catechu L nut
W Peng, YJ Liu, CB Zhao, XS Huang, N Wu… - Tropical Journal of …

Quantitative Structure Activity Relationship Analysis of N-nitroso-2, 6-diarylpiperidin-4-one Semicarbazone Analogues
PKM Imran, K Subramani… - SCIENCE AND … - islamiahcollege.edu.in

In silico and antithrombotic studies of 1, 3, 4-oxadiazoles derived from benzimidazole
B Vishwanathan, BM Gurupadayya… - Bangladesh Journal of …

M Rahman, S Hossain - Journal homepage: www. bioresearchcommunications. …, 2015
E Rajanarendar, SR Krishna, D Nagaraju… - Bioorganic & medicinal …

Environmentally benign synthesis, molecular properties prediction and anti-inflammatory activity of novel isoxazolo [5, 4-d] isoxazol-3-yl-aryl-methanones via …
E Rajanarendar, SR Krishna, D Nagaraju… - Bioorganic & medicinal …

Virtual screening of molecular properties of chitosan and derivatives in search for druggable molecules
B Hassan, A Shireen, K Muraleedharan… - International journal of …

Antiproliferative Activity of n-butanol floral extract from Butea monosperma against HCT 116 Colon Cancer Cells; Drug Likeness Properties and In silico …
M Ganeshan, N Polachi, P Nagaraja… - Asian Journal of …

Synthesis, physicochemical and biological evaluation of 2-amino-5-chlorobenzophenone derivatives as potent skeletal muscle relaxants
RK Singh, S Devi, DN Prasad - Arabian Journal of Chemistry

Homology modeling, Molecular Dynamic Simulation and in silico screening of Activator for the Intensification of human sirtuin type 1 (SIRT1) by novel 1, 3, 4- …
S Saha, A Rai, M Singh, V Raj, D Kumar, AK Sahdev -

Leishmanicidal Activities of Novel Methylseleno-Imidocarbamates
C Fernández-Rubio, D Campbell, A Vacas… - Antimicrobial agents …

INSILICO IDENTIFICATION OF ANTI STRESS COMPOUNDS FROM HEMIDESMUS INDICUS
SM Mohan, DJ Rayalu, K Ramesh, S Mounica -

Molecular Modeling and Pharmacophore Analysis of Herpes Simplex Virus-1 protein receptor (ICP27) and comparative analysis of Commercial Drugs vs. …
PK Panda, P Patel, H Panchal - World Journal Of Pharmacy and …

Molecular Docking and Pharmacological Investigations of Rivastigmine-Fluoxetine and Coumarin–Tacrine hybrids against Acetyl Choline Esterase
PP Babitha, MM Sahila, S Bandaru, A Nayarisseri… - …

In silico analysis of selected honey constituents as human neutrophil elastase (HNE) and matrix metalloproteinases (MMP 2 and 9) inhibitors
R Narayanaswamy, L Kok Wai… - International Journal of …

Stereoselective synthesis and pharmacological evaluation of [4.3. 3] propellan-8-amines as analogs of adamantanamines
H Torres-Gómez, K Lehmkuhl, B Frehland… - Bioorganic & medicinal …

Design, synthesis, molecular properties and antimicrobial activities of some novel 2 (3H) pyrrolone derivatives
A Ahmad, A Husain, SA Khan, M Mujeeb… - Journal of Saudi …

Characterization and antinociceptive activity (in vivo) of kempferol-3, 4′-di-O-α-L-rhamnopyranoside isolated from Dryopteris cycadina
M Ali, SA Khan, A Rauf, H Khan, MR Shah… - Medicinal Chemistry …

Virtual screening studies of Chinese medicine Coptidis Rhizoma as alpha7 nicotinic acetylcholine receptor agonists for treatment of Alzheimer's disease
L Xiang, Y Xu, Y Zhang, X Meng, P Wang - Journal of Molecular Structure

High Affinity Pharmacological Profiling of Dual Inhibitors Targeting RET and VEGFR2 in Inhibition of Kinase and Angiogeneis Events in Medullary Thyroid …
NR Dunna, V Kandula, A Girdhar… - Asian Pacific Journal …

Identification and molecular docking analysis of active ingredients with medicinal properties from edible Baccaurea sapida
S Mann, A Sharma, S Biswas, RK Gupta - Bioinformation

Identification and Pharmacological Analysis of High Efficacy Small Molecule Inhibitors of EGF-EGFR Interactions in Clinical Treatment of Non-Small Cell Lung …
S Gudala, U Khan, N Kanungo, S Bandaru… - Asian Pacific journal …

Synthesis, Antimicrobial, Antiquorum‐Sensing, and Cytotoxic Activities of New Series of Isoindoline‐1, 3‐dione, Pyrazolo [5, 1‐a] isoindole, and Pyridine Derivatives
NS El‐Gohary, MI Shaaban - Archiv der Pharmazie

Synthesis and in vitro evaluation of antifungal properties of some 4-Aryl-3-Methyl-1, 2, 3, 4-Tetrahydroquinolines Derivatives
AR Romero Bohórquez, VV Kouznetsov… - Universitas …

Synthesis and structure activity relationship of substituted thiazoles
A Sidhu, VK Sharma - Agricultural Research Journal

Computational Calculations of Molecular Properties and Molecular Docking of New and Reference Cephalosporins on Penicillin Binding Proteins and Various …
SM Alwan - Journal of Pharmacy and Pharmacology

POM analyses of antimicrobial activity of 4H-pyrimido [2, 1-b] benzothiazole, pyrazole, and benzylidene derivatives of curcumin
MH Youssoufi, PK Sahu, PK Sahu, DD Agarwal… - Medicinal Chemistry …

2-Allylaminothiazole and 2-allylaminodihydrothiazole derivatives: synthesis, characterization, and evaluation of bioactivity
R Studzińska, A Karczmarska-Wódzka… - Monatshefte für Chemie- …

Augmentation of Caspase-3 Activity to Induced Apoptosis by Novel 1, 3, 4-Thiadiazole Derivatives: A Po-tential Bioinformatics Hypothesis to Treatment of the …
S Singh - EC Pharmaceutical Science

Novel pyridinium-based tags: synthesis and characterization for highly efficient analysis of thiol-containing peptides by mass spectrometry
X Qiao, Y Yang, S Liu, S Chen, X Wang, G Li, H Yan… - Analyst

Synthesis, spectroscopic characterization and in vitro antimicrobial, anticancer and antileishmanial activities as well interaction with Salmon sperm DNA of newly …
M Sirajuddin, S Ali, V McKee, H Ullah - Spectrochimica Acta Part A: …

In Silico Pharmacokinetics Studies for Quinazolines Proposed as EGFR Inhibitors
GS Fernandes, MB de Moura Pereira… - Open Journal of …

Interactome analysis and design of inhibitors against selected protein targets of Ser/Thr protein kinase (STPK) signaling pathways in Mycobacterium …
AB Gurung, BJ Mylliemngap… - Genetics and …

Insights from the molecular docking of curcumin to the virulent factors of Helicobacter pylori
AK Srivastava, V Kumar, BK Roy - Bioinformation

Mechanism Action of Matrix Metalloproteinase-1 Inhibitors Using Docking and Molecular Dynamic Simulation
F MOKHTARI, M BAHERI, MR DAYER -

Synthesis and Anticonvulsant Activity of Some Flavones Incorporated Hydrazide Derivatives
N Kumar, LS Chauhan - impactfactor.org

Design and synthesis of 4-(4-ethyl-phenyl)-4-oxo-butyric acid (3-oxo-1, 3-diphenyl-propylidene)/[1-(4-chloro-phenyl)-ethylidene]-hydrazide as potential anticonvulsant …
V Raj, P Kumar, A Kumar - Medicinal Chemistry Research

Anti-uropathogenic activity, drug likeness, physicochemical and molecular docking assessment of (E-)-N′-(substituted-benzylidene)-2-(quinolin-8-yloxy) …
EA Alodeani, M Arshad, MA Izhari - Asian Pacific Journal of Tropical …

Development of novel adenosine receptor ligands based on the 3-amidocoumarin scaffold
MJ Matos, S Vilar, S Kachler, M Celeiro… - Bioorganic …

Synthesis, physicochemical and kinetic studies of redox derivative of bis (2-chloroethylamine) as alkylating cytotoxic agent for brain delivery
RK Singh, DN Prasad, TR Bhardwaj - Arabian Journal of Chemistry

Asian Pacific Journal of Tropical Biomedicine
EA Alodeani, M Arshad, MA Izhari - oaji.net

In silico screening, synthesis and pharmacological screening of quinazolinones containing oxazepinone ring as NMDA receptor antagonists for anticonvulsant …
M Sahu, AG Nerkar, HU Chikhale, SD Sawant - J Young Pharm

Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapy
S Sundarrajan, S Lulu, M Arumugam - Journal of molecular modeling

Efficient one-pot synthesis, molecular docking and in silico ADME prediction of bis-(4-hydroxycoumarin-3-yl) methane derivatives as antileishmanial agents
Z Zaheer, FAK Khan, JN Sangshetti, RH Patil - EXCLI journal

In silico docking studies of non-azadirachtin limonoids against ecdysone receptor of Helicoverpa armigera (Hubner)(Lepidoptera: Noctuidae)
RP Yadav, KS Ibrahim, G Gurusubramanian… - Medicinal Chemistry …

In silico profiling of the potentiality of curcumin and conventional drugs for CagA oncoprotein inactivation
AK Srivastava, M Tewari, HS Shukla… - Archiv der …

Synthesis, bioassay studies, and molecular docking of novel 5-substituted 1H tetrazoles as cyclooxygenase-2 (COX-2) inhibitors
BJ Al-Hourani, SK Sharma, J Kaur, F Wuest - Medicinal Chemistry …

Pharmacoinformatics approach for investigation of alternative potential hepatitis c virus nonstructural protein 5B inhibitors
MU Mirza, NU Ghori, N Ikram, AR Adil… - Drug design, …

Synthesis, antimicrobial, antiquorum-sensing and cytotoxic activities of new series of benzothiazole derivatives
MT Gabr, NS El-Gohary, ER El-Bendary… - Chinese Chemical …

2-Aminobenzimidazole conjugates of NSAIDS: novel compounds with immunomodulatory, anti-inflammatory and antioxidant actions
Y Bansal, O Silakari - Medicinal Chemistry Research

Inibição de Ciclooxigenases 1 (COX-1) e 2 (COX-2) por Monoterpenos: um Estudo in Silico
RB Romero, AL Romero - Journal of Health Sciences

Xanthine oxidase inhibitory properties and anti-inflammatory activity of 2-amino-5-alkylidene-thiazol-4-ones
Z Smelcerovic, A Veljkovic, G Kocic, D Yancheva… - Chemico-biological …

Antimicrobial and Antiquorum‐Sensing Studies. Part 3: Synthesis and Biological Evaluation of New Series of [1, 3, 4] Thiadiazoles and Fused [1, 3, 4] Thiadiazoles
NS El‐Gohary, MI Shaaban - Archiv der Pharmazie

Identification of Novel Inhibitors for Tobacco Mosaic Virus Infection in Solanaceae Plants
A Prabahar, S Swaminathan, A Loganathan… - Advances in …

Computational Optimization of Bioanalytical Parameters for the Evaluation of the Toxicity of the Phytomarker 1, 4 Napthoquinone and its Metabolite 1, 2, 4- …
MHAL Velmani Gopal, S Majumder… - Journal of …

The importance of employing computational resources for the automation of drug discovery
MC Rosales-Hernández… - Expert opinion on drug …

Retention data from normal-phase thin-layer chromatography in characterization of some 1, 6-anhydrohexose and D-aldopentose derivatives by QSRR method
MŽ Karadžić, LR Jevrić, SZ Kovačević… - Journal of Liquid …

Quantitative structure-retention relationship modeling of the retention behavior of guanidine and imidazoline derivatives in reversed-phase thin-layer chromatography
S Filipic, M Elek, K Nikolic, D Agbaba - JPC-Journal of Planar …

Uptake of aromatic compounds by DNA: Toward the environmental application of DNA for cleaning water
C Fernández-Solis, Y Kuroda, A Zinchenko… - Colloids and Surfaces B: …

An aggregation advisor for ligand discovery
JJ Irwin, D Duan, H Torosyan, AK Doak… - Journal of medicinal …

Breathing stimulant compounds inhibit TASK-3 potassium channel function likely by binding at a common site in the channel pore
RH Chokshi, AT Larsen, B Bhayana, JF Cotten - Molecular pharmacology

Molecular Characterization of SipC and SopD Proteins Involved in Salmonella Pathogenicity Andinteraction Studies with Potential Inhibitors.
CH Anuradha, MG Shambhu, PM Anitha - ijlsm.org

Identification of novel compounds against an R294K substitution of influenza A (H7N9) virus using ensemble based drug virtual screening
N Tran, T Van, H Nguyen, L Le - International journal of medical …

Potential utility of adenosine 5′-ester prodrugs to enhance its plasma half-life: synthesis and molecular docking studies
E Hernández-Vázquez, V Chagoya - Medicinal Chemistry Research

Journal of Chemical and Pharmaceutical Research, 2015, 7 (3): 351-358
M Gutiérrez, B Arévalo, G Martínez… - Journal of Chemical …

Proteome mining for drug target identification in Listeria monocytogenes strain EGD-e and structure-based virtual screening of a candidate drug target penicillin …
AN Sarangi, M Lohani, R Aggarwal - Journal of microbiological methods

In-silico design and study of novel piperazinyl β-carbolines as inhibitor of HIV-1 reverse transcriptase
P Ashok, H Sharma, H Lathiya, S Chander… - Medicinal Chemistry …

Selected 4-phenyl hydroxycoumarins: In vitro cytotoxicity, teratogenic effect on zebrafish (Danio rerio) embryos and molecular docking study
JB Veselinović, GM Kocić, A Pavic… - Chemico-biological …

Design, synthesis, and biological evaluation of new N 4-Substituted 2′-deoxy-2′-fluoro-4′-azido cytidine derivatives as potent anti-HBV agents
Z Lv, W He, X Tian, J Kang, Y Liu, Y Peng… - European journal of …

Development of 2‐(Substituted Benzylamino)‐4‐Methyl‐1, 3‐Thiazole‐5‐Carboxylic Acid Derivatives as Xanthine Oxidase Inhibitors and Free Radical Scavengers
MR Ali, S Kumar, O Afzal, N Shalmali… - Chemical biology & …

SYNTHESIS, COMPUTER AIDED SCREENING AND PHARMACOLOGICAL EVALUATION OF 2/3-SUBSTITUTED-6 (4-METHYLPHENYL)-4, 5- …
SL Khokra, S Seth, SS Garg… - INDONESIAN …

QSAR Studies in a Series of Protein Tyrosine Kinase Inhibitors
MJM Takač, V Takač, V Crnek-Kunstelj… - 5. Hrvatski kongres …

Chemometric Characterization of the Liphophilicity Parameters of Triketone Herbicides and Their Degradation Products
H Barchanska, M Sajdak, A Wróbel… - Journal of Planar …

Synthesis, characterization and pharmacological evaluation of some new 6 (2-Chloro 3, 5-substituted phenyl)-1, 2, 4-triazine derivatives
R Kumar, A Singh, RK Roy - International …

Efficient Synthesis, Characterization, In Vitro Antibacterial and Antifungal Activity Study and Computational Tool for Prediction of Molecular Properties of Some Novel …
HN Chopde, JS Meshram… - Journal of …

Synthesis, spectroscopic characterization, biological screenings, DNA binding study and POM analyses of transition metal carboxylates
N Uddin, M Sirajuddin, N Uddin, M Tariq… - … Acta Part A: Molecular …

Neuroprotective effects of a brain permeant 6-aminoquinoxaline derivative in cell culture conditions that model the loss of dopaminergic neurons in Parkinson disease
G Le Douaron, F Schmidt, M Amar, H Kadar… - European journal of …

Drug Biochemistry Exercises
MJM Takač -

Microwave-assisted synthesis of condensed 1, 4-dihydropyridines as potential calcium channel modulators
EK ÖZER, MG GÜNDÜZ, A El-Khouly… - Turkish Journal of …

Study of coumarin-resveratrol hybrids as potent antioxidant compounds
MJ Matos, F Mura, S Vazquez-Rodriguez, F Borges… - Molecules

Interaction of polyethylene glycol (PEG) with the membrane-binding domains following spinal cord injury (SCI): introduction of a mechanism for SCI repair
I Rad, K Khodayari, S Hadi Alijanvand… - Journal of drug …

Synthesis of norbornane bisether antibiotics via silver-mediated alkylation
SM Hickey, TD Ashton, JM White, J Li, RL Nation… - RSC …

Molecular docking and molecular dynamics to identify a novel human immunodeficiency virus inhibitor from alkaloids of Toddalia asiatica
R Priya, R Sumitha, CGP Doss… - Pharmacognosy …

Synthesis, biological evaluation, quantitative-SAR and docking studies of novel chalcone derivatives as antibacterial and antioxidant agents
MS Alam, SM Rahman, DU Lee - Chemical Papers

SYNTHESIS, IN-SILICO STUDIES, OF NEW SUBSTITUTED PYRAZOLONE BASED HYDRAZONE DERIVATIVES AND THEIR BIOLOGICAL ACTIVITIES
MA Alam, MM Alam, MS Zaman, SA Khan, M Akhter - academia.edu

Computer Aided Pharmacophore Analysis Of Inhibitory Action Of Phytochemicals Against Mosquito Odor Receptors In Comparison To Chemical Drugs
R Rane, R Ravichandran, PK Panda… - World Journal Of Pharmacy …

Synthesis, analgesic, anti-inflammatory and anti-ulcerogenic activities of certain novel Schiff's bases as fenamate isosteres
AM Alafeefy, MA Bakht, MA Ganaie, MN Ansarie… - Bioorganic & medicinal …

AN IN SILICO STUDY OF NOVEL FLUOROQUINOLONES AS INHIBITORS OF DNA GYRASE OF STAPHYLOCOCCUS AUREUS
G Sabbagh, T Murad - International Journal of Pharmacy and …

Synthesis and biological evaluation of levofloxacin core-based derivatives with potent antibacterial activity against resistant Gram-positive pathogens
X Huang, Y Bao, S Zhu, X Zhang, S Lan… - Bioorganic & medicinal …

Systems pharmacology and molecular docking strategies prioritize natural molecules as cardioprotective agents
J Manivannan, T Silambarasan, R Kadarkarairaj… - RSC Advances

Synthesis, characterization and molecular docking studies of novel 2-amino 3-cyano pyrano [2, 3H] chrysin derivatives as potential antimicrobial agents
P Ramesh, CS Reddy, KS Babu, PM Reddy… - Medicinal Chemistry …

The effect of complexation of 3-formylrifamycin SV macrocyclic ether derivatives with metal cations and small nitrogen-containing organic molecules on antibacterial …
P Przybylski, K Pyta, D Czerwonka, MM Kubicka… - Bioorganic & medicinal …

Investigations on Molecular Structure, Electronic Properties, NLO Properties, HOMO–LUMO Analysis and Comparison of Drug-likeness of Triazolothiadiazole …
O Prasad - Reviews in Theoretical Science

Synthesis and Characterization of a Novel Phenolic Lipid for Use as Potential Lipophilic Antioxidant and as a Prodrug of Butyric Acid
SS Kaki, KR Kunduru, S Kanjilal… - Journal of oleo …

CHARACTERIZATION OF QUINOLINES FROM TODDALIA ACULEATA AS POTENTIAL PHARMACOPHORES
M Vidhya, M Suriyavathana -

In silico identification of 2-oxo-1, 3-thiazolidine derivatives as novel inhibitor candidate of class II histone deacetylase (HDAC) in cervical cancer treatment
USF Tambunan, AA Parikesit, AS Ghifari… - Arabian Journal of …

Synthesis, structural elucidation and DNA binding study of fluorine substituted organotin (IV) dithiocarbamates
S Noureen, M Sirajuddin, S Ali, F Shaheen, MN Tahir - Polyhedron

Potent and selective MAO-B inhibitory activity: Amino-versus nitro-3-arylcoumarin derivatives
MJ Matos, F Rodríguez-Enríquez, S Vilar… - Bioorganic & medicinal …

Target Oriented Selective Synthesis of Antibacterial Active Tyrosinase Enzyme Inhibitor Coumarin Core Derivatives
D Kumbhar, R Patil, D Patil, A Patravale… - Asian J. Research …

Synthesis, crystal structure and biological activity screening of novel N-(α-bromoacyl)-α-amino esters containing valyl moiety
D Yancheva, E Cherneva, M Quick… - Acta Chimica …

Identification of the therapeutic properties of Indian medicinal plant extracts with phytochemical screening & anti-microbial activity
NME Barka, R Lawrance - IJCS

Molecular sieves promoted, ultrasound-mediated synthesis, biological evaluation and docking study of 3-(5-substituted-1, 3, 4-thiadiazol-2-ylimino) indolin-2-ones as …
APG Nikalje, SI Shaikh, FAK Khan, S Shaikh… - Medicinal Chemistry …

Starch based polyurethanes: a critical review updating recent literature
F Zia, KM Zia, M Zuber, S Kamal, N Aslam - Carbohydrate polymers

Novel DOT1L receptor natural inhibitors involved in mixed lineage leukemia: A virtual screening, molecular docking and dynamics simulation study
U Raj, H Kumar, S Gupta… - Asian Pacific Journal of …

Computational analysis reveal inhibitory action of nimbin against dengue viral envelope protein
P Lavanya, S Ramaiah, A Anbarasu - VirusDisease

Systematic evaluation of the metabolism and toxicity of thiazolidinone and imidazolidinone heterocycles
SQ Tang, YYI Lee, DS Packiaraj, HK Ho… - Chemical Research in …

Antiallergic activity of rosmarinic acid esters is modulated by hydrophobicity, and bulkiness of alkyl side chain
F Zhu, Z Xu, L Yonekura, R Yang… - Bioscience, …

Synthesis, characterization, biological evaluation and molecular docking of steroidal spirothiazolidinones
KAAA Baqi, A Ali, M Asif, A Mashrai, H Khanam… - Journal of Molecular …

Biofilm inhibition of linezolid-like Schiff bases: Synthesis, biological activity, molecular docking and in silico ADME prediction
JN Sangshetti, FAK Khan, RH Patil, SD Marathe… - Bioorganic & medicinal …

Molecular docking and biological evaluation of hydroxy-substituted (Z)-3-benzylideneindolin-2-one chalcones for the lead identification as tyrosinase inhibitors
SK Suthar, V Aggarwal, M Chauhan, A Sharma… - Medicinal Chemistry …

Theoretical Study and Principal Component Analysis of Focal Adhesion Kinase Inhibitors
D AB de Oliveira, J BL Martins - Current Physical Chemistry

Adsorption of emerging pollutants on functionalized multiwall carbon nanotubes
Y Patiño, E Díaz, S Ordóñez, E Gallegos-Suarez… - Chemosphere

Prediction of blood-brain barrier penetration of meta-/para-Alkoxyphenylcarbamic acid Esters bearing substituted N-Phenylpiperazine fragment
LH Sichrovska, I Malik, E Sedlarova… - … University Journal of …

The rearrangement of tosylated flavones to 1′-(alkylamino) aurones with primary amines
W Kandioller, M Kubanik, AK Bytzek, MA Jakupec… - Tetrahedron

Development and validation of a RP-HPLC method for quality control of oxantel pamoate, pyrantel pamoat and praziquantel in tablets
E TATAR, G ATEŞ, İ KÜÇÜKGÜZEL -

Targeting Antibiotic Resistant Salmonella enterica: Bio-matrix Based Selection and Bioactivity Prediction of Potential Nutraceuticals
A Tanwar, P Thakur, R Chawla, S Jaiswal… - Biochemistry & …

Modeling, molecular dynamics, and docking assessment of transcription factor rho: a potential drug target in Brucella melitensis 16M
JA Pradeepkiran, KK Kumar, YN Kumar… - Drug design, …

Synthesis and biological evaluation of imine linked thiadiazole derivatives
SS Devi, H Sattu - Indo Am J Pharm Res

Molecular docking based screening of novel designed chalcone series of compounds for their anti-cancer activity targeting EGFR kinase domain
CMMP Rao, RP Yejella, RSA Rehman, SH Basha - Bioinformation

MOLECULAR DOCKING STUDIES OF WATTAKAKA VOLUBILIS FLAVONIDS AS INSULIN RECEPTOR TYROSIN KINASE ACTIVATOR AS CURE FOR …
M Priya, JC Rose - pharmacophorejournal.com

Design, Synthesis and In Vitro Study of 5, 6‐Diaryl‐1, 2, 4‐triazine‐3‐ylthioacetate Derivatives as COX‐2 and β‐Amyloid Aggregation Inhibitors
S Dadashpour, T Tuylu Kucukkilinc… - Archiv der …

In silico drug re-purposing against African sleeping sickness using GlcNAc-PI de-N-acetylase as an experimental target
M Rashmi, D Swati - Computational biology and chemistry

Fused heterocycles bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 4: Design, synthesis and biological evaluation of novel imidazo [1, 2-a] pyrazines
B Huang, X Liang, C Li, W Chen, T Liu, X Li… - European journal of …

Effect of mannitol on nucleation and crystal growth of amorphous flavonoids: implications on the formation of nanocrystalline solid dispersion
G Shete, SR Modi, AK Bansal - Journal of pharmaceutical …

DETERMINATION OF BINDING ENERGY OF THE FLAVONOIDS PRESENT IN ERYTHRINA VARIGATA BY DFT METHOD
G Valli, S Geetha - ijbpr.com

IN SILICO DESIGN AND MOLECULAR DOCKING STUDIES OF NOVEL PYRIDYL TRIAZOLE DERIVATIVES AS COX-2 INHIBITORS
S George, P Junais, L Jose, NC Reshma, AL Anjali - ajpst.com

Exposure to gemfibrozil and atorvastatin affects cholesterol metabolism and steroid production in zebrafish (Danio rerio)
AA Al-Habsi, A Massarsky, TW Moon - Comparative Biochemistry and …

Distribution and metabolism CYP450 substrate
G EI - pdfs.semanticscholar.org

Structure based drug designing studies of gymnemic acid derivatives based on binding studies of sweeteners and inhibitors on the proteins involved in …
GV Padmavathi -

Co (II), Ni (II), Pd (II), Pt (IV), Cu (II) and UO^ sub 2^(II)-Ethanethiohydrazide Derivative Complexes: Synthesis, Spectral, Thermal and Computational Study
KS Abou-Melha - Asian Journal of Chemistry

Preliminary ecotoxicological evaluation of Erythrosin B and its photocatalytic degradation products
LC Apostol, C Smaranda, M Diaconu… - … . Eng. Manage. J

Docking simulations and regression analysis on the binding of several carboxylic acids with the odorant-binding protein 20 of Anopheles gambiae.
JIB JANAIRO, J Santos Carandang… - Romanian Journal of …

Design, Synthesis, and Biological Evaluation of Novel Benzoyl Diarylamine/ether Derivatives as Potential Anti‐HIV‐1 Agents
L Zhang, J Guo, X Liu, H Liu… - Chemical biology & …

Synthesis, electronic properties, antioxidant and antibacterial activity of some new benzimidazoles
AT Mavrova, D Yancheva, N Anastassova… - Bioorganic & medicinal …

3‐Amidocoumarins as Potential Multifunctional Agents against Neurodegenerative Diseases
MJ Matos, F Rodríguez‐Enríquez, F Borges… - …

Tolerance engineering in bacteria for the production of advanced biofuels and chemicals
A Mukhopadhyay - Trends in microbiology

Photostick: a method for selective isolation of target cells from culture
MP Chien, CA Werley, SL Farhi, AE Cohen - Chemical Science

Experimental Measurements of Octanol-Water Partition Coefficients of Ionic Liquids
MG Montalbán, M Collado-González… - Journal of Advanced …

Usefulness of fluorescent probe prodan to gain insight into the polarity of plant cuticles
M Stawinoga, M Sleiman, J Chastain… - Journal of agricultural …

Synthesis and in vitro and in vivo biological evaluation of substituted nitroquinoxalin-2-ones and 2, 3-diones as novel trichomonacidal agents
A Ibanez-Escribano, F Reviriego, JJ Nogal-Ruiz… - European journal of …

Synthesis of (3-(2-Chloroquinolin-3-yl) Oxiran-2-yl)(Phenyl) Methanone Derivatives and in vitro and in silico Study of Their Various Biological Activities
N Preveena, G Nagendrappa, THS Kumara, A Kumar - academia.edu

The influence of certain molecular descriptors of fecal elimination of angiotensin II receptor antagonists
JB Trbojević-Stanković, JV Odović, RM Jelić… - Arch Biol …

Photochromism Emergence in N‐Salicylidene p‐Aminobenzenesulfonate Diallylammonium Salts
PL Jacquemin, K Robeyns, M Devillers… - … –A European Journal

From hybrid compounds to targeted drug delivery in antimalarial therapy
R Oliveira, D Miranda, J Magalhães, R Capela… - Bioorganic & medicinal …

Mass spectrometry imaging reveals new biological roles for choline esters and Tyrian purple precursors in muricid molluscs
D Rudd, M Ronci, MR Johnston, T Guinan… - Scientific reports

Synthesis, antitumor and antimicrobial activity of some new 6-methyl-3-phenyl-4 (3 H)-quinazolinone analogues: in silico studies
AM Alanazi, AAM Abdel-Aziz, TZ Shawer… - Journal of enzyme …

Metronidazole derivatives as a new class of antiparasitic agents: synthesis, prediction of biological activity, and molecular properties
A Dua'Y, HA Saadeh, H Kaur, K Goyal… - Medicinal Chemistry …

1, 2, 3-Dithiazoles–new reversible melanin synthesis inhibitors: a chemical genomics study
A Charalambous, M Koyioni, I Antoniades… - …

3-Hydroxy-4-pyridinone derivatives designed for fluorescence studies to determine interaction with amyloid protein as well as cell permeability
MA Telpoukhovskaia, JF Cawthray… - Bioorganic & medicinal …

Synthesis, nanoprecipitation and pH sensitivity of amphiphilic linear–dendritic hybrid polymers and hyperbranched-polydendrons containing tertiary amine functional …
HE Rogers, P Chambon, SER Auty, FY Hern, A Owen… - Soft matter

Towards a Correlation between Polar Surface Area of Drugs with Ex-vivo Transdermal Flux Variability
A Pranitha, PK Lakshmi - Iranian Journal of Pharmaceutical Sciences

Design, synthesis and biological evaluation of novel pyrenyl derivatives as anticancer agents
D Bandyopadhyay, JL Sanchez, AM Guerrero… - European journal of …

DESIGN, SYNTHESIS AND NEUROPHARMACOLOGICAL EVALUATION OF THIOPHENE INCORPORATED ISOXAZOLE DERIVATIVES AS …
J Kumar, M Akhtar, C Ranjan, G Chawla - academia.edu

An in silico screening study and design of potent cognition agents
H Tavakoli, JB Ghasemi - Journal of Computational Science

Antiproliferative activity and conversion of tachyzoite to bradyzoite of Toxoplasma gondii promoted by new zinc complexes containing sulfadiazine
LC Batista, FS de Souza, VM de Assis, SH Seabra… - RSC Advances

Regioselective Synthesis of 2-Chloroquinoline Based Ethyl 4-(3-Hydroxyphenyl)-2, 7, 7-Trimethyl-5-Oxo-1, 4, 5, 6, 7, 8-Hexahydroquinoline-3-Carboxylates and their …
K Rajesh, P Lavanya, P Iniyavan… - Medicinal …

Novel Fluorescent Schiff Base Derivatives of 4‐Aminoantipyrine with Large Stokes Shifts and Dual Emission Properties: Crystal Structure, Molecular Interactions, …
MS Alam, DU Lee - Bulletin of the Korean Chemical Society

Design, Synthesis, and Biological Evaluation of 1‐(thiophen‐2‐yl)‐9H‐pyrido [3, 4‐b] indole Derivatives as Anti‐HIV‐1 Agents
P Ashok, CL Lu, S Chander, YT Zheng… - Chemical biology & …

Identification of novel ezrin inhibitors targeting metastatic osteosarcoma by screening open access malaria box
H Çelik, SH Hong, DD Colón-López, J Han… - Molecular cancer …

Synthesis, Biological Evaluation and Molecular Docking Studies of Piperidinylpiperidines and Spirochromanones Possessing Quinoline Moieties as Acetyl- …
T Huang, J Sun, Q Wang, J Gao, Y Liu - Molecules

Design, synthesis and pharmacological evaluation of N-[4-(4-(alkyl/aryl/heteroaryl)-piperazin-1-yl)-phenyl]-carbamic acid ethyl ester derivatives as novel …
S Kumari, CB Mishra, M Tiwari - Bioorganic & medicinal chemistry letters

Structure-Based Design, Synthesis and Antidepressant-Like Activity of Phenylthiazolyl-1H, 2H, 3H, 4H-naphthalene Derivatives
A Uppal, A Singh, P Kothiyal - Asian Journal of Chemistry

INSIGHT INTO THE MOLECULAR INTERACTION OF ANTI MALARIAL COMPOUNDS AS POTENTIAL CHORISMATE SYNTHASE INHIBITORS
S Vino - Asian Journal of Pharmaceutical and Clinical …

Synthesis, Antiproliferative Activity and Molecular Properties Predictions of Galloyl Derivatives
M Maximo da Silva, M Comin, T Santos Duarte… - Molecules

Khadijah Al-Zaydi, Saad M. Alshehri &
TB Hadda - researchgate.net

Novel conformationally constrained pyrazole derivatives as potential anti-cancer agents
KM Kasiotis, EN Tzanetou, D Stagos… - … für Naturforschung B

Synthesis of novel fluorinated benzothiazol-2-yl-1, 2, 4-triazoles: Molecular docking, antifungal evaluation and in silico evaluation for SAR
A Sidhu, S Kukreja - Arabian Journal of Chemistry

Flavone C-glycosides from Capsicum annuum L.: relationships between antioxidant activity and lipophilicity
M Materska - European Food Research and Technology

3-Benzylidene-4-chromanones: a novel cluster of anti-tubercular agents
U Das, T Lorand, SG Dimmock, P Perjesi… - Journal of enzyme …

Molecular interaction studies of green tea catechins as multitarget drug candidates for the treatment of Parkinson's disease: computational and structural insights
F Azam, N Mohamed, F Alhussen - Network: Computation in Neural …

Molecular Docking and Dynamics Studies for discovery of potent drug candidate among compounds of Lepidium sativum for Clostridium perfringens Enterotoxin
K Chakraborty, N Goswami, P Borah - Journal of Science

3-H-[1, 2] Dithiole as a New Anti-Trypanosoma cruzi Chemotype: Biological and Mechanism of Action Studies
M Couto, C Sánchez, B Dávila, V Machín, J Varela… - Molecules

Chromatographic and Computational Assessment of Potential Biological Activity of N-(Substituted Phenyl)-2-Chloroacetamides Applying Multivariate Methods
S Apostolov, G Vastag, B Matijević… - Journal of Liquid …

Chemometric Analysis of Some Biologically Active Groups of Drugs on the Basis Chromatographic and Molecular Modeling Data
J Stasiak, M Koba, T Baczek, A Bucinski - Medicinal Chemistry

Determination of lipophilicity of some new 1, 2, 4-triazole derivatives by RP-HPLC and RP-TLC and calculated methods
A Hawrył, R Świeboda, M Gawroński… - Current Chemistry …

Giovanna Cardoso Gajo, Letícia Cristina Assis, Tamiris Maria de Assis, Teodorico
C Ramalho, EFF da Cunha - downloads.hindawi.com

Design and Synthesis of Some Novel Schiff's Base Aryl Imidazole Derivatives, Characterization, Docking and Study of their Anti-Microbial Activity
K Girija, B Jamuna - Research Journal of Pharmacy and …

Discovery of 4, 5, 6, 7-tetrahydrobenzo [1, 2-d] thiazoles as novel DNA gyrase inhibitors targeting the ATP-binding site
T Tomašič, S Katsamakas, Z Hodnik… - Journal of medicinal …

Synthesis, biological evaluation and molecular docking studies of thiazole-based pyrrolidinones and isoindolinediones as anticonvulsant agents
HA Ghabbour, AA Kadi, KEH ElTahir… - Medicinal Chemistry …

Membrane Affinity of Platensimycin and Its Dialkylamine Analogs
I Rowe, M Guo, A Yasmann, A Cember… - International journal of …

Modulation of Human Multidrug Resistance Proteins by Reactive Quinone-based Glutathione Conjugates
AJ Slot -

Enhancing activity of antibiotics against Staphylococcus aureus: Zanthoxylum capense constituents and derivatives
V Cabral, X Luo, E Junqueira, SS Costa, S Mulhovo… - Phytomedicine

Impact of the Halogen Substitution Pattern on the Biological Activity of Organoruthenium 8-Hydroxyquinoline Anticancer Agents
M Kubanik, H Holtkamp, T Söhnel… - …

Fine-tuning of the hydrophobicity of caffeic acid: studies on the antimicrobial activity against Staphylococcus aureus and Escherichia coli
M Andrade, S Benfeito, P Soares, DM e Silva… - RSC Advances

Microwave assisted synthesis of some 5-substituted imidazolone analogs as a new class of non purine xanthine oxidase inhibitors
B Chopra, AK Dhingra, RP Kapoor… - Der Pharma …

In silico Docking Approach of Coumarin Derivatives as an Aromatase Antagonist
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SYNTHESIS, CHARACTERIZATION AND PHARMACOLOGICAL EVALUATION OF SOME NEW 6-(3, 5-SUBSTITUTED-2-BROMO/HYDROXY PHENYL)-1, 2, 4- …
R Kumar, A Singh, RK Roy - International Journal of …

Brivaracetam augments short‐term depression and slows vesicle recycling
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Toxicity study of dibutyl phthalate of Rubia cordifolia fruits: in vivo and in silico analysis
A Anantharaman, RR Priya… - Environmental …

INSILICO ANALYSIS OF DIETARY AGENTS AS ANTICANCER INHIBITORS OF INSULIN LIKE GROWTH FACTOR 1 RECEPTOR (IGF1R)
N Soni, KR Pardasani… - International Journal of …

Screening de produtos naturais com potencialidade para tratamento de doenças ocasionadas por helicobacter pylori: um estudo in vitro e in silico
DA Silva -

Hydrogelation Induced by Fmoc-Protected Peptidomimetics
N Zanna, A Merlettini, G Tatulli, L Milli, ML Focarete… - Langmuir

A structural model of the anaphase promoting complex co-activator (Cdh1) and in silico design of inhibitory compounds
H Rahimi, B Negahdari, MA Shokrgozar… - Research in …

ZINC 15-Ligand discovery for everyone
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Antimicrobial/antioxidant activity and POM analyses of novel 7-o-β-d-glucopyranosyloxy-3-(4, 5-disubstituted imidazol-2-yl)-4H-chromen-4-ones
K Hatzade, J Sheikh, V Taile, A Ghatole, V Ingle… - Medicinal Chemistry …

Isothiouronium Salts Reduce NRAS Expression, Induce Apoptosis and Decrease Invasion of Melanoma Cells
J Cisilotto, M Ferreira… - Anti-Cancer Agents …

Design and synthesis of novel pegylated iron chelators with decreased metabolic rate
J Li, Z Lu, X Kong, Y Ma, X Zhang… - Future medicinal …

Design, synthesis and antibacterial study of new potent and selective coumarin–chalcone derivatives for the treatment of tenacibaculosis
S Vazquez-Rodriguez, RL López, MJ Matos… - Bioorganic & medicinal …

Interaction of cisplatin and two potential antitumoral platinum (ii) complexes with a model lipid membrane: a combined NMR and MD study
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An efficient click-multicomponent strategy for the diversity oriented synthesis of 15–18 membered macrocyclic peptidomimetic fluorophores
PJ Raj, D Bahulayan - Tetrahedron Letters

Synthesis and antileishmanial activity of new 1-aryl-1H-pyrazole-4-carboximidamides derivatives
MC de Souza, H Castro - researchgate.net

Computational Approaches in Drug Discovery and Development of Anti Cancer Drug Iressa-Selenium Complex
YP Singha, RA Singhb - researchgate.net

RSC Advances
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Synthesis, characterisation and invitro anticancer activity of thiazolidine-2, 4-dione derivatives
TT Akshaya - Journal of drug discovery and therapeutics

The small chemical enzyme inhibitor 5-phenylnicotinic acid/CD13 inhibits cell migration and invasion of tartrate-resistant acid phosphatase/ACP5-overexpressing …
M Krumpel, A Reithmeier, T Senge, TA Baeumler… - Experimental cell …

Adaptive evolution and elucidating the potential inhibitor against schizophrenia to target DAOA (G72) isoforms
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Modulation of BV-2 microglia functions by novel quercetin pivaloyl ester
N Mrvová, M Škandík, M Kuniaková… - Neurochemistry …

Synthesis, structure elucidation and identification of antiproliferative activities of a novel class of thiophene bioisosteres bearing the privileged 7, 8-dihydroimidazo [2, …
M Sztanke, J Rzymowska, K Sztanke - Bioorganic & medicinal chemistry

QSRR analysis in characterization of some benzimidazole derivatives
M Karadžić, S Podunavac-Kuzmanović… - Acta Chimica …

New Benzo [d] thiazol‐2‐yl‐aminoacetamides as Potential Anticonvulsants: Synthesis, Activity and Prediction of Molecular Properties
R Ali, N Siddiqui - Archiv der Pharmazie

RSC Advances
BVS Reddy, RA Babu, MR Reddy, BJM Reddyb… - pubs.rsc.org

Effects of AP39, a novel triphenylphosphonium derivatised anethole dithiolethione hydrogen sulfide donor, on rat haemodynamic parameters and chloride and …
L Tomasova, M Pavlovicova, L Malekova, A Misak… - Nitric Oxide

Marine steroids as potential anticancer drug candidates: In silico investigation in search of inhibitors of Bcl-2 and CDK-4/Cyclin D1
S Saikia, B Kolita, PP Dutta, DJ Dutta, S Nath… - Steroids

Design, Synthesis, and Antitumor Activity of Novel 5-Pyridyl-1, 3, 4-oxadiazole Derivatives against the Breast Cancer Cell Line MCF-7
NA Khalil, AM Kamal, SH Emam - Biological and Pharmaceutical Bulletin

Kishor Hatzade, Javed Sheikh, Vijay Taile, Ajay Ghatole, Vishwas Ingle, Murat Genc, Siham Lahsasni & Taibi
B Hadda - Med Chem Res

Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources
B Chen, T Zhang, T Bond, Y Gan - Journal of hazardous materials

Novel Thiosemicarbazide Hybrids with Amino Acids and Peptides Against Hepatocellular Carcinoma: A Molecular Designing Approach Towards Multikinase Inhibitor
S Chacko, S Samanta - Current computer-aided drug design

Evaluation of tert‐Butyl Isosteres: Case Studies of Physicochemical and Pharmacokinetic Properties, Efficacies, and Activities
MV Westphal, BT Wolfstädter, JM Plancher… - …

Synthesis, analgesic and anti-inflammatory activities of chalconyl-incorporated hydrazone derivatives of mefenamic acid
N Kumar, LS Chauhan, CS Sharma, N Dashora… - Medicinal Chemistry …

Synthesis, molecular docking and anti-mycobacterial evaluation of new imidazo [1, 2-a] pyridine-2-carboxamide derivatives
G Jose, THS Kumara, G Nagendrappa… - European journal of …

Exploration of Novel Inhibitors for Class I Histone Deacetylase Isoforms by QSAR Modeling and Molecular Dynamics Simulation Assays
Z Noor, N Afzal, S Rashid - PloS one

Screening Analogs of β-OG Pocket Binder as Fusion Inhibitor of Dengue Virus 2
USF Tambunan, H Zahroh, AA Parikesit, S Idrus… - Drug target …

Synthesis, characterization, crystal structure determination and biological screening of novel N-1 and C5 alkyl substituted scaffolds of pyrimidine
NB Pathan, A Parvez, A Bader, U Shaheen… - European journal of …

The relationship between the strength of hydrogen bonding and spin crossover behaviour in a series of iron (III) Schiff base complexes
I Nemec, R Herchel, Z Trávníček - Dalton Transactions

Inhibition of Mycobacterium-Rmla by molecular modeling, dynamics simulation and docking
CS Kumar - downloads.hindawi.com

Green synthesis, biochemical and quantum chemical studies of steroidal oximes
M Alam, DU Lee - Korean Journal of Chemical Engineering

A novel and one pot synthesis of ethyl 7, 12-dihydro-1, 3, 6, 7, 12-pentaazapleiadene-5-carboxylates
V Basetti, V Poturaju, S Hosahalli… - JOURNAL OF THE …

Estudo de ancoragem molecular de derivados de ácido cinâmico frente à enzimas do ciclo replicativo do HIV-1
JPA Souza -

Determination of Lipophilicity of New Thiosemicarbazide and 1, 2, 4-triazole-3-thione Derivatives Using Reversed-Phase HPLC Method and Theoretical Calculations
A Hawrył, E Kuśmierz, M Hawrył… - Journal of Liquid …

Density functional theory studies on structural properties and energies of isoniazid analogues
WN NYAKUNG'U -

Structural and biochemical characterization of two heme binding sites on α1-microglobulin using site directed mutagenesis and molecular simulation
B Åkerström -

Combined spectroscopy and molecular modeling studies on the binding of galbanic acid and MMP9
A Kiani, K Almasi, Y Shokoohinia, K Sadrjavadi… - International Journal of …

Physiologically-based pharmacokinetic modelling of distribution, bioaccumulation and excretion of POPs in Greenland sledge dogs (Canis familiaris)
C Sonne, K Gustavson, RJ Letcher, R Dietz - Environmental research

Novel Penicillin Analogues as Potential Antimicrobial Agents; Design, Synthesis and Docking Studies
Z Ashraf, A Bais, MM Manir, U Niazi - PloS one

Linear and Nonlinear Structure-Retention Relationship Analysis of Different Classes of Pesticides Isolated From Groundwater
SZ Kovačević… - Journal of Liquid …

Molecular hybridization and preclinical evaluation of imines from para-substituted 4-phenyl 2-amino thiazole incorporated with isatin analogues as antitubercular …
N Joy, B Mathew - Anti-infective agents

Organoselenocyanates and symmetrical diselenides redox modulators: Design, synthesis and biological evaluation
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Structural Analysis of Tyrosine SpecificProtein Kinase (TPK) and Interaction Studies with Inhibitors for Lung Cancer.
A Hipparagi, MG Shambhu, K Paul - ijlsm.org

The Augmenting Effects of Desolvation and Conformational Energy Terms on the Predictions of Docking Programs against mPGES-1
A Gupta, N Chaudhary, KR Kakularam, R Pallu… - PloS one

EFFETS DES SUBSTITUANTS DE PHÉNYLPROPÈNES SUR LA STABILITÉ
M Kfoury, S Fourmentin, L Auezova, H Greige-Gerges - cnrs.edu.lb

1, 2, 3-Triazole derivatives as antitubercular agents: synthesis, biological evaluation and molecular docking study
MH Shaikh, DD Subhedar, L Nawale, D Sarkar… - …

QSAR and docking studies of some 1, 2, 3, 4-tetrahydropyrimidines: evaluation of gp41 as possible target for anti-HIV-1 activity
S Sepehri, S Gharagani, L Saghaie… - Medicinal Chemistry …

New azine compounds as photoantimicrobial agents against staphylococcus aureus
MN Urrutia, FL Alovero, CS Ortiz - Dyes and Pigments

The discovery of oxazolones-grafted spirooxindoles via three-component diversity oriented synthesis and their preliminary biological evaluation
H Dong, S Song, J Li, C Xu, H Zhang… - Bioorganic & medicinal …

DRUG COMBINATION APPROACH FOR SOLUBILITY ENHANCEMENT OF ANTIDIABETIC DRUGS
N Seedher, M Kanojia -

New rubrolide analogues as inhibitors of photosynthesis light reactions
JOS Varejão, LCA Barbosa, GÁ Ramos… - … of Photochemistry and …

Evolutionary algorithms for de novo drug design–A survey
RV Devi, SS Sathya, MS Coumar - Applied Soft Computing

BRACA1 GENE LOCALIZATION, STR AND ITS PHYSICO 1Dr. P. Praveena, 1Ulaganathan
D Sudarsanam -

Localized exciton–polariton modes in dye-doped nanospheres: a quantum approach
MJ Gentile, SAR Horsley, WL Barnes - Journal of Optics

Design, synthesis and antitubercular activity of certain nicotinic acid hydrazides
WM Eldehna, M Fares, MM Abdel-Aziz, HA Abdel-Aziz - Molecules

Synthesis and evaluation of cationic norbornanes as peptidomimetic antibacterial agents
SM Hickey, TD Ashton, SK Khosa… - Organic & …

Ynamide Click chemistry in development of triazole VEGFR2 TK modulators
M Vojtičková, J Dobiaš, G Hanquet, G Addová… - European journal of …

A novel cytosporone 3-Heptyl-4, 6-dihydroxy-3 H-isobenzofuran-1-one: synthesis; toxicological, apoptotic and immunomodulatory properties; and potentiation …
RJ Oliveira, SD Navarro, DP de Lima… - BMC …

Synthesis and biological evaluation of some new quinazolone fused azetidine analogs as potential anti-inflammatory agents
AK Dhingra, B Chopra, R Dass, SK Mittal - derpharmachemica.com

Synthesis and Molecilar Docking study of 2-Aryl/Heteroaryl quinoline-4-Carboxylic Acids for Antimalerial, Antituberculosos and Anticance Activities
PS PRADEEP, TOS KUMAR, N PRASHANTHA… - ijcps.org

Increased Uptake of Chelated Copper Ions by Lolium perenne Attributed to Amplified Membrane and Endodermal Damage
A Johnson, N Singhal - International journal of molecular sciences

Hybrid Class Phenylthiazole and 1, 2, 3, 4‐Tetrahydronaphthalene Target Sertraline Transporter for Antidepressant Action Revealed by Molecular Docking Studies
A Uppal, P Kothiyal, A Singh - Journal of Heterocyclic …

Synthesis and Anticancer Activity of New Isatin-Benzoic Acid Conjugates
S Panga, NK Podila, K Asres… - Ethiopian Pharmaceutical …

Molecular docking and structure-based drug design strategies
LG Ferreira, RN dos Santos, G Oliva, AD Andricopulo - Molecules

Synthesis of N-(3-picolyl)-based 1, 3, 2λ5-benzoxazaphosphinamides as potential 11β-HSD1 enzyme inhibitors
SK Balam, SK Krishnammagari, JS Harinath… - Medicinal Chemistry …

Structural analysis of ibuprofen binding to human adipocyte fatty-acid binding protein (FABP4)
JM González, SZ Fisher - Acta Crystallographica Section F: Structural …

Competitive sorption used to probe strong hydrogen bonding sites for weak organic acids on carbon nanotubes
X Li, B Gámiz, Y Wang, JJ Pignatello… - Environmental science & …

Searching phase II enzymes inducers, from Michael acceptor-[1, 2] dithiolethione hybrids, as cancer chemopreventive agents
M Couto, S Ovalle, M Cabrera, H Cerecetto… - Future medicinal …

Estimation of Dipole Moments and Quantum Yield of 5-chloro-2-methoxyphenyl Boronic Acid in Different Solvents Environment
HS Geethanjali, D Nagaraja, RM Melavanki - Journal of fluorescence

New hits as phase II enzymes inducers from a focused library with heteroatom-heteroatom and Michael-acceptor motives
M Cabrera, S Ovalle, M Bollati-Fogolín… - Future Science …

Design, synthesis and evaluation of 2, 4-diarylpyrano [3, 2-c] chromen-5 (4H)-one as a new class of non-purine xanthine oxidase inhibitors
HS Virdi, S Sharma, S Mehndiratta… - Journal of enzyme …

Annex 2. Technical report on 3, 4-dichloro-N-{[1-(dimethylamino) cyclohexyl] methyl} benzamide (AH-7921)
BT iKem - researchgate.net

Evolution of Multivariate Image Analysis in QSAR: The Case for
MP Freitas, MH Duarte - Quantitative Structure-Activity …

Green synthesis of thiazol-2-ylthiazolidin-4-ones as potential antifungals
K Gumber, A Sidhu, V Kumar - Russian Journal of Applied Chemistry

Synthesis and characterization of steroidal heterocyclic compounds, DNA condensation and molecular docking studies and their in vitro anticancer and …
A Ali, M Asif, H Khanam, A Mashrai, MA Sherwani… - RSC Advances

Exploring cinnamic acid scaffold: development of promising neuroprotective lipophilic antioxidants
D Chavarria, T Silva, D Martins, J Bravo… - …

Comparative biodistribution in mice of cyanine dyes loaded in lipid nanoparticles
J Mérian, R Boisgard, PA Bayle, M Bardet… - European Journal of …

Potent Synergy between Spirocyclic Pyrrolidinoindolinones and Fluconazole against Candida albicans
IDUA Premachandra, KA Scott, C Shen… - …

Cu (I) catalyzed alkyne-azide 1, 3-dipolar cycloaddition (CuAAC): Synthesis of 17α-[1-(substituted phenyl)-1, 2, 3-triazol-4-yl]-19-nor-testosterone-17β-yl acetates …
ZH Mohamed, NA El-Koussi, NM Mahfouz… - European journal of …

СВЕТОВОЕ ЗАГРЯЗНЕНИЕ ЭКСТЕРЬЕРА ГОРОДА–«ШЕДЕВРЫ ОСВЕЩЕНИЯ»
ЗА Косарева, НС Тихонова - ВСЕРОССИЙСКАЯ НАУЧНАЯ СТУДЕНЧЕСКАЯ … - mgudt.ru

Synthesis and evaluation as prodrugs of hydrophilic carbamate ester analogues of resveratrol
M Azzolini, A Mattarei, M La Spina… - Molecular …

Design, synthesis, and structure–activity-relationship of tetrahydrothiazolopyridine derivatives as potent smoothened antagonists
H Ma, W Lu, Z Sun, L Luo, D Geng, Z Yang, E Li… - European journal of …

Synthesis, in vitro evaluation and DNA interaction studies of N-allyl naphthalimide analogues as anticancer agents
M Verma, V Luxami, K Paul - RSC Advances

SAR Study
KM Mahadevan - … Group for Anticancer, Antimalarial, Anti HIV - pharmaresearchlibrary.com

Tocopherols and tocotrienols as antioxidants for food preservation
A Kamal-Eldin, E Budilarto - Handbook of antioxidants for food …

ChemDoodle Web Components: HTML5 toolkit for chemical graphics, interfaces, and informatics
MC Burger - Journal of cheminformatics

Structural insight into Mycobacterium tuberculosis maltosyl transferase inhibitors: pharmacophore-based virtual screening, docking, and molecular dynamics …
S Sengupta, D Roy… - Journal of Biomolecular …

Computer Representation of Chemical Compounds
J Polanski, J Gasteiger - … Chemistry; Leszczynski, J., Puzyn, T., Eds

Activation of Nrf2 target enzymes conferring protection against oxidative stress in PC12 cells by ginger principal constituent 6-shogaol
S Peng, J Yao, Y Liu, D Duan, X Zhang, J Fang - Food & function

Molecular Cloning, Expression, And Characterization Of Glutathione-Stransferase As A Novel Target In Antimalarial Drug Design And Discovery
MNM Al-Qattan -

SRS06, a New Semisynthetic Andrographolide Derivative with Improved Anticancer Potency and Selectivity, Inhibits Nuclear Factor-κB Nuclear Binding in the A549 …
JCW Lim, EJ Jeyaraj, SR Sagineedu, WSF Wong… - Pharmacology

Discovery of Novel Dual Inhibitors Against Mdm2 and Mdmx Proteins by In Silico Approaches and Binding Assay
A Sharifi -

Dietary Flavonoids as Xanthine Oxidase Inhibitors: Structure–Affinity and Structure–Activity Relationships
S Lin, G Zhang, Y Liao, J Pan… - Journal of agricultural and …

Synthesis and evaluation of the antiplasmodial activity of tryptanthrin derivatives
LA Onambele, H Riepl, R Fischer, G Pradel… - International Journal for …

Synthesis, spectroscopic studies of novel N-substituted phthalimides and evaluation of their antibacterial, antioxidant, DNA binding and molecular docking studies
PS Nayab, M Pulaganti, SK Chitta… - Bangladesh Journal of …

Planejamento racional de agentes anti-hipertensivos multi-alvo
EG Mota -

Comparison of [18F]-FMISO,[18F]-FAZA and [18F]-HX4 for PET imaging of hypoxia–a simulation study
LJ Wack, D Mönnich, W Van Elmpt, CML Zegers… - Acta …

Investigation of a polyether trisiloxane surfactant: Environmental fate and homologue specific trace analysis
HPDHJ Brauch -

Synthesis, biological evaluation and 2D-QSAR study of halophenyl bis-hydrazones as antimicrobial and antitubercular agents
HA Abdel-Aziz, WM Eldehna, M Fares… - International journal of …

Biology-oriented development of novel lipophilic antioxidants with neuroprotective activity
T Silva, J Bravo, T Summavielle, F Remião, C Pérez… - RSC Advances

Synthesis of piperlongumine analogues and discovery of nuclear factor erythroid 2-related factor 2 (Nrf2) activators as potential neuroprotective agents
S Peng, B Zhang, X Meng, J Yao… - Journal of medicinal …

An in vivo platform for identifying inhibitors of protein aggregation
S TABLES - pdfs.semanticscholar.org

Effects of antihistamines on the function of human α7-nicotinic acetylcholine receptors
B Sadek, SS Khanian, A Ashoor, T Prytkova… - European journal of …

Fused heterocycles bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 3: optimization of [1, 2, 4] triazolo [1, 5-a] pyrimidine core via structure-based and …
B Huang, C Li, W Chen, T Liu, M Yu, L Fu, Y Sun… - European journal of …

Small-molecule allosteric modulators of the protein kinase PDK1 from structure-based docking
TJ Rettenmaier, H Fan, J Karpiak, A Doak… - Journal of medicinal …

Fluorescence quenching of boronic acid derivatives by aniline in alcohols–A Negative deviation from Stern–Volmer equation
HS Geethanjali, D Nagaraja, RM Melavanki… - Journal of …

Polymer directed self-assembly of pH-responsive antioxidant nanoparticles
C Tang, D Amin, PB Messersmith, JE Anthony… - Langmuir

Single chain polymeric nanoparticles as selective hydrophobic reaction spaces in water
M Artar, ERJ Souren, T Terashima, EW Meijer… - ACS Macro …

Synthesis and transformations of dihydroxy-2H-1-benzopyran-2-ones
SS Bobylev, KI Kobrakov, DN Kuznetsov… - Russian Journal of …

QSPR for LogP using molecules without oxygen and nitrogen and quantum mechanics descriptors
L Tarko - Journal of the Iranian Chemical Society

Avaliação in silico de novos compostos bioativos para o tratamento da síndrome de imunodeficiência adquirida humana (AIDS) potenciais inibidores da Transcriptase …
VS Silva -

An Overview of Recent Dipeptidyl Peptidase-IV Inhibitors: Linking their Structure and Physico-Chemical Properties with SAR, Pharmacokinetics and Toxicity
A Smelcerovic, F Miljkovic, A Kolarevic… - Current topics in …

Development of bis-thiazoles as inhibitors of triosephosphate isomerase from Trypanosoma cruzi. Identification of new non-mutagenic agents that are active in vivo
G Álvarez, J Martínez, J Varela, E Birriel… - European journal of …

Comparative Study of Carbon Paste, Screen Printed, and PVC Potentiometric Sensors Based on Copper‐sulphamethazine Schiff Base Complex for Determination of …
FM Abdel‐Haleem, OR Shehab - Electroanalysis

Evaluation of DNA Binding, Radicals Scavenging and Antimicrobial Studies of Newly Synthesized N-Substituted Naphthalimides: Spectroscopic and Molecular …
PS Nayab, M Pulaganti, SK Chitta, M Abid… - Journal of …

Design, synthesis and biological evaluation of 5-aminolaevulinic acid/3-hydroxypyridinone conjugates as potential photodynamic therapeutical agents
CF Zhu, S Battah, X Kong, BJ Reeder, RC Hider… - Bioorganic & medicinal …

Identification of potent VEGFR-2 Inhibitors of Angiogenesis through homology modeling, structure based virtual screening, docking and molecular dynamics …
MS Saddala, J Obaiah, AU Rani - International Journal of …

Design and synthesis of dithiocarbamate linked β-carboline derivatives: DNA topoisomerase II inhibition with DNA binding and apoptosis inducing ability
A Kamal, M Sathish, VL Nayak, V Srinivasulu… - Bioorganic & medicinal …

Chromatographic and Calculation Methods for Analysis of the Lipophilicity of Newly Synthesized Thiosemicarbazides and their Cyclic Analogues 1, 2, 4- …
AM Hawrył, ŁP Popiołek, MA Hawrył… - Journal of the Brazilian …

Novel hybrid-pyrrole derivatives: their synthesis, antitubercular evaluation and docking studies
R Saha, MM Alam, M Akhter - RSC Advances

Synthesis of new porphyrin/4-quinolone conjugates and evaluation of their efficiency in the photoinactivation of Staphylococcus aureus
PN Batalha, ATPC Gomes, LSM Forezi, L Costa… - RSC Advances

Determination of Lipophilicity of Allyl Thiosemicarbazide, N1-Thiocarbamylamidrazone Derivatives, and their Cyclic Products by RP-HPLC, RP-TLC, and Theoretical …
L Strzemecka, A Hawrył, R Świeboda… - Journal of Liquid …

Partition coefficient vs. binding constant: How best to assess molecular lipophilicity
G Cevc - European Journal of Pharmaceutics and …

Kitaigorodsky revisited: Polymorphism and mixed crystals of acridine/phenazine
E Schur, E Nauha, M Lusi… - Chemistry–A European …

Badanie mechanizmów retencji związków biologicznie aktywnych w chromatografii oddziaływań hydrofilowych
A Sentkowska -

Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 2-(4-hydroxyphenyl)- …
KB Benzon, HT Varghese, CY Panicker… - … Acta Part A: Molecular …

Probing gelation ability for a library of dipeptide gelators
S Awhida, ER Draper, TO McDonald… - Journal of colloid and …

Specific interactions of alcohols and non‐alcohols with a biologically active boronic acid derivative: a spectroscopic study
HS Geethanjali, RM Melavanki, D Nagaraja… - …

MODELLING AND PREDICTION OF LIPOPHILICITY FOR NATURAL COMPOUNDS WITH STRONG BIOLOGICAL ACTIVITY.
C Sarbu, RD NAŞCU-BRICIU - Studia Universitatis Babes- …

Molecular Modeling, Synthesis and Biological Evaluation of N‐Heteroaryl Compounds as Reverse Transcriptase Inhibitors Against HIV‐1
A Singh, D Yadav, M Yadav… - Chemical biology & …

Biomolecular Spectroscopy
SS Patil, GV Muddapur, NR Patil… - … Acta Part A: Molecular …

Exploring the mechanism of fluorescence quenching in two biologically active boronic acid derivatives using Stern-Volmer kinetics
HS Geethanjali, D Nagaraja, RM Melavanki - Journal of Molecular Liquids

Synthesis and Biological Evaluation of Novel Olean-28, 13β-lactams as Potential Antiprostate Cancer Agents
Y Ai, Y Hu, F Kang, Y Lai, Y Jia, Z Huang… - Journal of medicinal …

NMR study of ion dynamics and charge storage in ionic liquid supercapacitors
AC Forse, JM Griffin, C Merlet, PM Bayley… - Journal of the …

Investigation of the complexation of essential oil components with cyclodextrins
M Kfoury, R Balan, D Landy, D Nistor… - Supramolecular …

Synthesis of amides from aldehydes and amines via CH bond activation and discovery and development of novel and selective carbonic anhydrase inhibitors
R Cadoni -

Dual protection of hydroxytyrosol, an olive oil polyphenol, against oxidative damage in PC12 cells
S Peng, B Zhang, J Yao, D Duan, J Fang - Food & function

Ink-jet printing assisted fabrication of patterned thin film composite membranes
S Badalov, Y Oren, CJ Arnusch - Journal of Membrane Science

Fluorescence characteristics of aryl boronic acid derivate (PBA)
SS Patil, GV Muddapur, NR Patil, RM Melavanki… - … Acta Part A: Molecular …

KVANTIFIKACIJA NEKATERIH NOVIH ZAVIRALCEV BUTIRILHOLIN ESTERAZE IZ MOŽGANSKEGA TKIVA IN KRVNE PLAZME PODGANE
FZA FARMACIJO, J ŠTUPAR - ffa.uni-lj.si

Synthesis, crystal structure, molecular docking and antimicrobial evaluation of new pyrrolo [3, 2-c] pyridine derivatives
G Jose, THS Kumara, G Nagendrappa… - Journal of Molecular …

In vitro radical scavenging and cytotoxic activities of novel hybrid selenocarbamates
B Romano, D Plano, I Encío, JA Palop… - Bioorganic & medicinal …

Estudo da liberação controlada de derivados de ácido cinâmico utilizando sistemas baseados em polímeros biodegradáveis/biocompatíveis
KAA Bruguel -

Regioselective electrophilic heterocyclization of 3-alkenylthio-1, 2, 4-triazole
МВ Сливка, НІ Король, ІФ Русин, НП Хрипак… -

Specificity of Alkylation of 5-R-Amino-4-aroyl-1, 2, 4-triazole-3-thione
ММ Фізер, МВ Сливка, ВМ Баумер, ВГ Лендєл -

Generalized Born and Explicit Solvent Models for Free Energy Calculations in Organic Solvents: Cyclodextrin Dimerization
H Zhang, T Tan, D Van der Spoel - Journal of chemical theory and …

Biological Activity of Macrocyclic Cation Transporters
R Cantwell, EC Garrad, MR Gokel… - Current Organic …

Designing Universal Chemical Markup–Supplemental information
J Mokrý, M Nic - peerj.com

Green synthesis, antibacterial activity, and SAR of some novel naphthalimides and allylidenes
G Kumari, RK Singh - Medicinal Chemistry Research

Untersuchung von Struktur-Eigenschaftsbeziehungen von Adenosin A
S Kreft - juser.fz-juelich.de

DRUG DISCOVERY: AN APPRAISAL
V Umashankar, S Gurunathan - International Journal of …

Uso de un compuesto de fórmula (I) como bactericida frente a Streptococcus
MG Retamosa Hernández, B Maestro, R Díez-Martínez… -

Exploring the mechanism of fluorescence quenching in two biologically active boronic acid derivatives using Stern-Volmer kinetics
HS Geethanjali, D Nagaraja, RM Melavanki - Journal of Molecular Liquids

Bicyclic heterocyclic spiro compounds
A Fisher, N Bar-Ner, V Nachum - US Patent 9,034,891

Synthesis and Biological Evaluation of Novel Olean-28, 13β-lactams as Potential Antiprostate Cancer Agents
Y Ai, Y Hu, F Kang, Y Lai, Y Jia, Z Huang… - Journal of medicinal …

NMR study of ion dynamics and charge storage in ionic liquid supercapacitors
AC Forse, JM Griffin, C Merlet, PM Bayley… - Journal of the …

Investigation of the complexation of essential oil components with cyclodextrins
M Kfoury, R Balan, D Landy, D Nistor… - Supramolecular …

Synthesis of amides from aldehydes and amines via CH bond activation and discovery and development of novel and selective carbonic anhydrase inhibitors
R Cadoni -

Dual protection of hydroxytyrosol, an olive oil polyphenol, against oxidative damage in PC12 cells
S Peng, B Zhang, J Yao, D Duan, J Fang - Food & function

Ink-jet printing assisted fabrication of patterned thin film composite membranes
S Badalov, Y Oren, CJ Arnusch - Journal of Membrane Science

Fluorescence characteristics of aryl boronic acid derivate (PBA)
SS Patil, GV Muddapur, NR Patil, RM Melavanki… - … Acta Part A: Molecular …

KVANTIFIKACIJA NEKATERIH NOVIH ZAVIRALCEV BUTIRILHOLIN ESTERAZE IZ MOŽGANSKEGA TKIVA IN KRVNE PLAZME PODGANE
FZA FARMACIJO, J ŠTUPAR - ffa.uni-lj.si

Synthesis, crystal structure, molecular docking and antimicrobial evaluation of new pyrrolo [3, 2-c] pyridine derivatives
G Jose, THS Kumara, G Nagendrappa… - Journal of Molecular …

In vitro radical scavenging and cytotoxic activities of novel hybrid selenocarbamates
B Romano, D Plano, I Encío, JA Palop… - Bioorganic & medicinal …

Compounds related to chalcones and benzothienopyrimidines, their synthesis, and uses to treat diseases
GB Hammond, JC Aponte, RH Gilman… - US Patent …

Estudo da liberação controlada de derivados de ácido cinâmico utilizando sistemas baseados em polímeros biodegradáveis/biocompatíveis
KAA Bruguel -

Regioselective electrophilic heterocyclization of 3-alkenylthio-1, 2, 4-triazole
МВ Сливка, НІ Король, ІФ Русин, НП Хрипак… -

Specificity of Alkylation of 5-R-Amino-4-aroyl-1, 2, 4-triazole-3-thione
ММ Фізер, МВ Сливка, ВМ Баумер, ВГ Лендєл -

Generalized Born and Explicit Solvent Models for Free Energy Calculations in Organic Solvents: Cyclodextrin Dimerization
H Zhang, T Tan, D Van der Spoel - Journal of chemical theory and …

Biological Activity of Macrocyclic Cation Transporters
R Cantwell, EC Garrad, MR Gokel… - Current Organic …

Designing Universal Chemical Markup–Supplemental information
J Mokrý, M Nic - peerj.com

Green synthesis, antibacterial activity, and SAR of some novel naphthalimides and allylidenes
G Kumari, RK Singh - Medicinal Chemistry Research

TRPV1 modulators: Synthesis and in vitro evaluation of 1-heteroaryl piperidinecarboxamide and piperazinylurea derivatives
C Congiu, V Onnis, G Balboni… - European journal of …

Structural investigations by in silico modeling for designing NR2B subunit selective NMDA receptor antagonists
VP Zambre, VA Hambarde, NN Petkar, CN Patel… - RSC Advances

Imidazoles from nitroallylic acetates and α-bromonitroalkenes with amidines: synthesis and trypanocidal activity studies
E Gopi, T Kumar, RFS Menna-Barreto… - Organic & …

Exploring S1 plasticity and probing S1′ subsite of mammalian aminopeptidase N/CD13 with highly potent and selective aminobenzosuberone inhibitors
G Revelant, M Al-Lakkis-Wehbe, M Schmitt… - Bioorganic & medicinal …

A Primer on QSAR/QSPR Modeling: Fundamental Concepts
K Roy, S Kar, RN Das -

Precision Medicine for Cancer
S Niclou, D Peeper -

SINTEZA I MOLEKULSKO MODELIRANJE NOVIH HIBRIDA 1, 2, 3-TRIAZOLA I PIRIMIDINA S POTENCIJALNIM PROTUTUMORSKIM DJELOVANJEM
T Gregorić - unizg.hr

Síntesis y evaluación biológica in vivo de un nuevo análogo del androstano con actividad potencial sobre la biosíntesis y acción de andrógenos endógenos
R Soacha, D Alejandro - bdigital.unal.edu.co

Multicomponent reaction-based synthesis and biological evaluation of tricyclic heterofused quinolines with multi-trypanosomatid activity
O Di Pietro, E Vicente-García, MC Taylor… - European journal of …

FLORA MARTINEZ FIGUEIRA MOREIRA
ADAA ANTI - files.ufgd.edu.br

Novel kinetics model for third-liquid phase-transfer catalysis system of the “complex” carbanion: Competitive role between catalytic cycles
Q Zhao, J Sun, B Liu, J He - Chemical Engineering Journal

QSAR/QSPR Modeling Fundamental Concepts
K Roy, S Kar, RN Das - Springer

QSAR/QSPR Modeling: Introduction
K Roy, S Kar, RN Das - A Primer on QSAR/QSPR Modeling

Selective Hydrogenation of Indolizines: An Expeditious Approach To Derive Tetrahydroindolizines and Indolizidines from Morita–Baylis–Hillman Adducts
BVM Teodoro, JTM Correia… - The Journal of organic …

Avaliação biofarmacêutica visando subsidiar associação dos fármacos benznidazol e itraconazol.
MG Carvalho -

Synthesis of Peptides Containing C-Terminal Esters Using Trityl Side-Chain Anchoring: Applications to the Synthesis of C-Terminal Ester Analogs of the …
V Diaz-Rodriguez, E Ganusova… - The Journal of …

Indole based peptidomimetics as anti-inflammatory and anti-hyperalgesic agents: Dual inhibition of 5-LOX and COX-2 enzymes
P Singh, P Prasher, P Dhillon, R Bhatti - European journal of medicinal …

Identificação e caracterização de novos agentes com propriedades anticâncer
LG Magalhães - teses.usp.br

Food Waste Recovery: Processing Technologies and Industrial Techniques
CM Galanakis -

Prion 2015 Poster Abstracts
T Wuerz, B Appleby, A Bizzi - Taylor & Francis

Method of treatment of age-related macular degeneration (AMD)
PJ Huggins, GB Kok - US Patent 9,163,018

The supramolecular chemistry of lipid oxidation and antioxidation in bulk oils
ES Budilarto, A Kamal‐Eldin - European Journal of Lipid …

Hexadentate 3-hydroxypyridin-4-ones with high iron (III) affinity: Design, synthesis and inhibition on methicillin resistant Staphylococcus aureus and Pseudomonas …
YJ Zhou, MS Liu, XL Kong, S Alsam, S Battah… - European journal of …

IN SILICO PREDICTIONS OF POROUS ORGANIC MOLECULAR CRYSTALS AND CLATHRATES
J Nyman -

Quinazolinone compounds
PJ Huggins, JG Parsons - US Patent 9,145,375

Oral Session Abstracts
U Gogoi, A Das, S Sandilya, J Kalita - Indian Journal of Pharmacology

Amyloid binding agents
J Yang, EA Theodorakis - US Patent 8,940,918

8-hydroxy quinoline derivatives
KJ Barnham, ECL Gautier, GB Kok… - US Patent 9,169,211

PAIN AND INFLAMMATION
ASDM PHENOTYPE… - Basic & Clinical …

Préparation, caractérisation physicochimique et évaluation des propriétés biologiques de complexes d'inclusion à base de cyclodextrines: applications à des …
M Kfoury -

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