دانلود مقالات ISI درباره 3D QSAR + ترجمه فارسی

An integrated platform for automatic design and screening of virtual mutants based on 3D-QSAR analysis

Keywords: 3D QSAR; Rational enzyme engineering; 3D-QSAR; In silico automatic screening; Multivariate, Statistical analysis

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2014 سفارش ترجمه

Synthesis, docking simulation, biological evaluations and 3D-QSAR study of 5-Aryl-6-(4-methylsulfonyl)-3-(metylthio)-1,2,4-triazine as selective cyclooxygenase-2 inhibitors

Keywords: 3D QSAR; Cyclooxygenase; Inflammatory and analgesic properties; Docking; 3D-QSAR; 1,2,4-Triazine

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2014 سفارش ترجمه

Design of the influenza virus inhibitors targeting the PA endonuclease using 3D-QSAR modeling, side-chain hopping, and docking

Keywords: 3D QSAR; Influenza virus endonuclease; 3D-QSAR; Docking; Side-chain hopping; Virtual screening;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2014 سفارش ترجمه

An insight into pyruvate dehydrogenase kinase (PDHK) inhibition through pharmacophore modeling and QSAR studies

Keywords: 3D QSAR; Pyruvate dehydrogenase kinase; Principal Component Analysis; Clustering; Genetic Function Algorithm; Pharmacophore; 3D-QSAR

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2014 سفارش ترجمه

Design and synthesis of thiazole derivatives as potent FabH inhibitors with antibacterial activity

Keywords: 3D QSAR; Thiazole derivatives; Antibacterial; FabH; Molecular docking; 3D-QSAR

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2014 سفارش ترجمه

Insight into the binding mode and the structural features of the pyrimidine derivatives as human A2A adenosine receptor antagonists

Keywords: 3D QSAR; Pyrimidine derivatives; Human A2A adenosine receptor; Molecular docking; Molecular dynamics; Thermodynamic analysis; 3D-QSAR

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2014 سفارش ترجمه

Synthesis, molecular modeling and biological evaluation of N-benzylidene-2-((5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl)thio)acetohydrazide derivatives as potential anticancer agents

Keywords: 3D QSAR; Telomerase inhibitor; Anticancer activity; 1,3,4-Oxadiazole; Pyridine; Acylhydrazone; Molecular docking; 3D-QSAR;

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2014 سفارش ترجمه

Combined ligand and structure-based approaches on HIV-1 integrase strand transfer inhibitors

Keywords: 3D QSAR; 3D-QSAR; HIV-1 integrase; Pharmacophore; QPLD; Strand transfer inhibitor;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2014 سفارش ترجمه

3D-QSAR and molecular fragment replacement study on diaminopyrimidine and pyrrolotriazine ALK inhibitors

Keywords: 3D QSAR; UYJNQQDJUOUFQJ-UHFFFAOYSA-NALK; 3D-QSAR; Molecular fragment replacement; Topomer Search

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2014 سفارش ترجمه

Discovery of dihydroxylated 2,4-diphenyl-6-thiophen-2-yl-pyridine as a non-intercalative DNA-binding topoisomerase II-specific catalytic inhibitor

Keywords: 3D QSAR; Topoisomerase I; Topoisomerase II; Cytotoxicity; Anticancer agents; Dihydroxylated 2,4-diphenyl-6-thiophen-2-yl-pyridines; 3D-QSAR

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2014 سفارش ترجمه

An approach to design potent anti-Alzheimer’s agents by 3D-QSAR studies on fused 5,6-bicyclic heterocycles as γ-secretase modulators using kNN–MFA methodology

Keywords: 3D QSAR; Alzheimer’s disease; γ-Secretase modulators; Fused 5,6-bicyclic heterocycles; 3D-QSAR; kNN–MFA; Hydrophobic and steric descriptors

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2014 سفارش ترجمه

Design, synthesis, pharmacological evaluation, QSAR analysis, molecular modeling and ADMET of novel donepezil–indolyl hybrids as multipotent cholinesterase/monoamine oxidase inhibitors for the potential treatment of Alzheimer's disease

Keywords: 3D QSAR; Donepezil; Donepezil–indolyl hybrids; EeAChE; eqBuChE; hMAO A; hMAO B; Inhibitors; 3D-QSAR; Molecular modeling; ADMET

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2014 سفارش ترجمه

Design, synthesis and 3D-QSAR studies of new diphenylamine containing 1,2,4-triazoles as potential antitubercular agents

Keywords: 3D QSAR; 1,2,4-Triazoles; Mycobacterium tuberculosis; MABA assay; 3D-QSAR; CoMFA; CoMSIA

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2014 سفارش ترجمه

Optimization, pharmacophore modeling and 3D-QSAR studies of sipholanes as breast cancer migration and proliferation inhibitors

Keywords: 3D QSAR; Antimigratory; Antiproliferative; Breast cancer; Brk; Pharmacophore modeling; 3D-QSAR; Sipholane

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2014 سفارش ترجمه

Molecular modeling studies of atorvastatin analogues as HMGR inhibitors using 3D-QSAR, molecular docking and molecular dynamics simulations

Keywords: 3D QSAR; HMGR; Statins; 3D-QSAR; gem-Difluoro; Molecular dynamics simulations;

دانلود رایگان متن کامل مقاله ISI 16 صفحه سال انتشار : 2014 سفارش ترجمه

BCR-ABL tyrosine kinase inhibitor pharmacophore model derived from a series of phenylaminopyrimidine-based (PAP) derivatives

Keywords: 3D QSAR; BCR-ABL tyrosine kinase; 3D-QSAR; Pharmacophore; Phase;

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

The discovery of inhibitors of Fas-mediated cell death pathway using the combined computational method

Keywords: 3D QSAR; Fas-mediated cell death pathway; Pharmacophore; 3D-QSAR;

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2013 سفارش ترجمه

Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on the aryl hydrocarbon receptor agonistic activity of hydroxylated polychlorinated biphenyls

Keywords: 3D QSAR; HO-PCBs; Ah receptor; 3D-QSAR; Molecular docking; Molecular dynamics;

دانلود رایگان متن کامل مقاله ISI 41 صفحه سال انتشار : 2013 سفارش ترجمه

Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P1 receptor agonists

Keywords: 3D QSAR; Sphingosine 1-phosphate; Molecular docking; 3D-QSAR; Molecular dynamics simulation; Multiple sclerosis;

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2020 سفارش ترجمه

3D-QSAR studies of 1,2-diaryl-1H-benzimidazole derivatives as JNK3 inhibitors with protective effects in neuronal cells

Keywords: 3D QSAR; 1,2-Diaryl-1H-benzimidazole; Neuroprotective agents; JNK inhibitors; 3D-QSAR; Receptor-guided alignment

دانلود رایگان متن کامل مقاله ISI 4 صفحه سال انتشار : 2013 سفارش ترجمه

Synthesis, biological evaluation, 3D-QSAR studies of novel aryl-2H-pyrazole derivatives as telomerase inhibitors

Keywords: 3D QSAR; Aryl-2H-pyrazole; Telomerase inhibitor; Antiproliferative; 3D-QSAR

دانلود رایگان متن کامل مقاله ISI 5 صفحه سال انتشار : 2013 سفارش ترجمه

Development of 3D-QSAR CoMSIA models for 5-(biphenyl-2-yl)-1H-tetrazole derivatives as angiotensin II receptor type 1 (AT1) antagonists

Keywords: 3D QSAR; CoMSIA; 3D-QSAR; Angiotensin II receptor type 1 (AT1); Antagonist; Pyrimidin-4(3H)-one; Antihypertensive agent

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2013 سفارش ترجمه

Combined 3D-QSAR modeling and molecular docking study on azacycles CCR5 antagonists

Keywords: 3D QSAR; CCR5; 3D-QSAR; CoMFA; CoMSIA; Topomer CoMFA; Molecular docking

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2013 سفارش ترجمه

Selective and potent adenosine A3 receptor antagonists by methoxyaryl substitution on the N-(2,6-diarylpyrimidin-4-yl)acetamide scaffold

Keywords: 3D QSAR; Adenosine receptor; 3D-QSAR; Grid-Independent Descriptors (GRIND-2); Suzuki–Miyaura cross-coupling reaction; Pyrimidines; Adenosine antagonists; Library synthesisARs, human adenosine receptors; GPCRs, G protein-coupled receptors; 3D-QSAR, three-dimensiona

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

In silico investigations of anti-androgen activity of polychlorinated biphenyls

Keywords: 3D QSAR; Polychlorinated biphenyls; Androgen receptor; 3D-QSAR; Molecular docking; Molecular dynamics simulations

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors

Keywords: 3D QSAR; 3D-QSAR; Pharmacophore modeling; Virtual screening; Antiestrogenic activity; SERM; MCF-7

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2013 سفارش ترجمه

Chemosensitizing acridones: In vitro calmodulin dependent cAMP phosphodiesterase inhibition, docking, pharmacophore modeling and 3D QSAR studies

Keywords: 3D QSAR; Acridone; AHPRRR; 3D-QSAR; Pharmacophore; Docking; Calmodulin

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

Design and synthesis of new agents for neuronal nicotinic acetylcholine receptor (nAChRs) imaging

Keywords: 3D QSAR; CADD; 3D-QSAR; α4β2 nAChRs; Single photon emission computed tomography (SPECT); Iodine-125; HPLC; Molecular docking

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2013 سفارش ترجمه

3D-QSAR and docking studies of 3-Pyridine heterocyclic derivatives as potent PI3K/mTOR inhibitors

Keywords: 3D QSAR; PI3K/mTOR dual inhibitor; 3D-QSAR; CoMFA; CoMSIA; Docking

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2013 سفارش ترجمه

Three-dimensional Quantitative Structure-Activity Relationship Analysis of Inhibitors of Human and Rat Cytochrome P4503A Enzymes

Keywords: 3D QSAR; 3D-QSAR; CYP3A1; CYP3A4; drug inhibition; drug-drug interaction; structure-based CoMFA;

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2013 سفارش ترجمه

Sulfonamides containing coumarin moieties selectively and potently inhibit carbonic anhydrases II and IX: Design, synthesis, inhibitory activity and 3D-QSAR analysis

Keywords: 3D QSAR; Sulfonamide derivatives; Carbonic anhydrase; Antitumor activity; 3D-QSAR; CCK-8 assay

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2013 سفارش ترجمه

Molecular determinants for nuclear receptors selectivity: Chemometric analysis, dockings and site-directed mutagenesis of dual peroxisome proliferator-activated receptors α/γ agonists

Keywords: 3D QSAR; Peroxisome proliferator-activated receptors; Selectivity; Docking; GRIND; 3D-QSAR; MutagenesisMS, metabolic syndrome; CVD, cardiovascular disease; LBD, ligand-binding domain; SDM, site directed mutagenesis; DOPE, discrete optimized protein energy; MIFs, m

دانلود رایگان متن کامل مقاله ISI 12 صفحه سال انتشار : 2013 سفارش ترجمه

3D-QSAR Study on dihydro-1,3,5-triazines and their spiro derivatives as DHFR inhibitors by comparative molecular field analysis (CoMFA)

Keywords: 3D QSAR; 3D-QSAR; CoMFA; Triazines; DHFR inhibitors;

دانلود رایگان متن کامل مقاله ISI 4 صفحه سال انتشار : 2012 سفارش ترجمه

In silico binding free energy predictability with π-π interaction energy-augmented scoring function: Benzimidazole Raf inhibitors as a case study

Keywords: 3D QSAR; π-π interaction; Scoring function; LMP2 calculation; 3D-QSAR; Ring groups; Active site;

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2012 سفارش ترجمه

Pharmacophore modeling for hERG channel facilitation

Keywords: 3D QSAR; hERG; human ether-a-go-go-related gene; 3D-QSAR; three-dimensional-quantitative structure activity relationships; V1/2; the half maximal of voltage dependence of activation; IC50; the half maximal concentration for inhibition; EC50; the half maximal conce

دانلود رایگان متن کامل مقاله ISI 6 صفحه سال انتشار : 2012 سفارش ترجمه

Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators

Keywords: 3D QSAR; DHP; 3D-QSAR; ADME-Tox; CFTR potentiators; GRIND; VolSurf+CF, cystic fibrosis; CFTR, cystic fibrosis transmembrane conductance regulator; ADME-Tox, absorption distribution metabolism toxicity; DHP, 1,4-dihydropyridine; QSAR, quantitative structure–activit

دانلود رایگان متن کامل مقاله ISI 7 صفحه سال انتشار : 2012 سفارش ترجمه

Combined 3D-QSAR, molecular docking and molecular dynamics study on thyroid hormone activity of hydroxylated polybrominated diphenyl ethers to thyroid receptors β

Keywords: 3D QSAR; Hydroxylated polybrominated diphenyl ethers; Thyroid hormone receptor β; 3D-QSAR; Molecular docking; Molecular dynamics;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2012 سفارش ترجمه

An integrated computational workflow for efficient and quantitative modeling of renin inhibitors

Keywords: 3D QSAR; CoMFA®; CoMSIA; Topomer CoMFA®; Renin inhibitors; 3D-QSAR;

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2012 سفارش ترجمه

Pharmacophore modeling, virtual screening and 3D-QSAR studies of 5-tetrahydroquinolinylidine aminoguanidine derivatives as sodium hydrogen exchanger inhibitors

Keywords: 3D QSAR; SHE Inhibitors; 5-Tetrahydroquinolinylidine aminoguanidine; Pharmacophore; 3D-QSAR; CoMFA; CoMSIA; Contour maps; Tripos

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2012 سفارش ترجمه

An effort to discover the preferred conformation of the potent AMG3 cannabinoid analog when reaching the active sites of the cannabinoid receptors

Keywords: 3D QSAR; Cannabinoids; 3D-QSAR; MD simulations; Molecular Docking; De novo drug design; CB1 and CB2 receptors

دانلود رایگان متن کامل مقاله ISI 8 صفحه سال انتشار : 2012 سفارش ترجمه

Development of docking-based 3D-QSAR models for PPARgamma full agonists

Keywords: 3D QSAR; LBD, ligand binding domain; PPAR, peroxisome proliferator-activated receptor; QSAR, quantitative structure–activity relationship; SAR, structure–activity relationship; TZDs, thiazolidinedionesPPARgamma agonists; 3D-QSAR; Antidiabetics; Drug design; Protei

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2012 سفارش ترجمه

Molecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on estrogenic activity of hydroxylated polychlorinated biphenyls

Keywords: 3D QSAR; Hydroxylated polychlorinated biphenyls; Estrogen receptor; 3D-QSAR; Molecular docking; Molecular dynamics simulations

دانلود رایگان متن کامل مقاله ISI 9 صفحه سال انتشار : 2012 سفارش ترجمه

Synthesis, biological evaluation and 3D-QSAR studies of novel 4,5-dihydro-1H-pyrazole niacinamide derivatives as BRAF inhibitors

Keywords: 3D QSAR; BRAF; V-RAF murine sarcoma viral oncogene homolog B1; BRAFV600E; V600E mutant BRAF; IC50; half maximal inhibitory concentration; GI50; the concentration that causes 50% growth inhibition; 3D-QSAR; quantitative structure-activity relationship; Synthesis;

دانلود رایگان متن کامل مقاله ISI 10 صفحه سال انتشار : 2012 سفارش ترجمه

Exploring the structure determinants of pyrazinone derivatives as PDE5 3HC8 inhibitors: An in silico analysis

Keywords: 3D QSAR; PDE5; Pyrazinone-based inhibitors; 3D-QSAR; Molecular docking; Molecular dynamics

دانلود رایگان متن کامل مقاله ISI 11 صفحه سال انتشار : 2012 سفارش ترجمه

Exploring the structure requirement for PKCθ inhibitory activity of pyridinecarbonitrile derivatives: an in silico analysis

Keywords: 3D QSAR; Protein kinase Cθ; CoMFA; CoMSIA; 3D-QSAR; Molecular docking; Molecular dynamics

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2012 سفارش ترجمه

Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics

Keywords: 3D QSAR; Efflux pumps; β-Lactam antibiotics; 3D-QSAR; HINT; Hydropathic interactions; Docking and scoring

دانلود رایگان متن کامل مقاله ISI 13 صفحه سال انتشار : 2012 سفارش ترجمه

Structure-based 3D-QSAR models and dynamics analysis of novel N-benzyl pyridinone as p38α MAP kinase inhibitors for anticytokine activity

Keywords: 3D QSAR; p38α MAP kinase; Docking; 3D-QSAR; CoMFA; CoMSIA; Molecular dynamics simulation

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2012 سفارش ترجمه

Design, synthesis and 3D-QSAR analysis of novel 2-hydrazinyl-4-morpholinothieno[3,2-d]pyrimidine derivatives as potential antitumor agents

Keywords: 3D QSAR; 2-Hydrazinyl-4-morpholinothieno[3,2-d]pyrimidine; Synthesis; 3D-QSAR; CoMFA; CoMSIA; Cytotoxic activity;

دانلود رایگان متن کامل مقاله ISI 14 صفحه سال انتشار : 2012 سفارش ترجمه

Biochemical and pharmacological evaluation of 4-hydroxychromen-2-ones bearing polar C-3 substituents as anticoagulants

Keywords: 3D QSAR; 4-Hydroxycoumarins; In vivo anticoagulant activity; Metabolic pathways; Homology modeling; Mechanistic studies; 3D-QSAR;

دانلود رایگان متن کامل مقاله ISI 15 صفحه سال انتشار : 2012 سفارش ترجمه

The 3D-QSAR study of 110 diverse, dual binding, acetylcholinesterase inhibitors based on alignment independent descriptors (GRIND-2). The effects of conformation on predictive power and interpretability of the models

Keywords: 3D QSAR; Acetylcholinesterase; Dual binding inhibitors; GRIND-2; 3D-QSAR; Molecular interaction fields; External predictivity

دانلود رایگان متن کامل مقاله ISI 17 صفحه سال انتشار : 2012 سفارش ترجمه