Keywords: Nuclear receptors; PPARδ; Structure-activity relationship (SAR); ADMET; PK;
مقالات ISI (ترجمه نشده)
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Keywords: Rheumatoid arthritis; Inflammation; Methotrexate; Prodrug; Thiazolidinone; Reactive oxygen species; ADMET; absorption, distribution, metabolism, excretion, toxicity; CFA; Complete Freund's Adjuvant; CIA; collagen-induced arthritis; CL'int; apparent intrin
Keywords: Aminolysis; ROMP/CM; End-functionalized polymers; Imidazole; Ruthenium; ADMET; Acyclic diene metathesis polymerization; COD; Cyclooctadiene; COE; Cyclooctene; CM; Cross-metathesis; CNF; Cyclic non-functional polycyclooctene; CTA; Chain-transfer agent; DF;
Keywords: ffc; flowability index; ADMET; absorption distribution metabolism excretion toxicity; IND; investigational new drug; HTS; high throughput screening; API; active pharmaceutical ingredient; QbD; quality by design; MCC 102; microcrystalline cellulose PH 102;
Keywords: Regulation; Toxicity; Smokeless tobacco; Toxicokinetics; Pathway; Carcinogen; Chemical compounds; ADMET;
Keywords: Riparin derivatives; Structural analysis; Theoretical calculations; ADMET; Antischistosomal compounds;
Keywords: Acc; Accuracy; ADMET; absorption, distribution, metabolism, excretion, toxicity; AUC; area under the curve; BA; balanced accuracy; BCRP; breast cancer resistance protein; cpd(s); compound(s); CV; cross validation; DILI; drug-induced liver injury; EV; exte
Keywords: ACN; acetonitrile; ADMET; absorption, distribution, metabolism, excretion and toxicity; Caco2; in vitro Caco2 cell permeability (Human colorectal carcinoma); ANN; artificial neural networks; CADD; computer-aided drug design; DAD; diode array detector; ECC
Keywords: ADMET; adsorption distribution metabolism excretion and toxicity; CtD; complexity-to-diversity; DCC; N,Nâ²-dicyclohexylcarbodiimide; DCE; 1,2-dichloroethane; DIPEA; N,Nâ²-diisopropylethylamine; DMAP; 4-dimethylaminopyridine; DMF; N,Nâ²-dimethylformamid
Keywords: Dual EGFR/HER2 inhibitors; Resistance; T790M/L858R mutant EGFR; Irreversible inhibitors; ADMET; Absorption/Distribution/Metabolism/Excretion/Toxicity; Cbl; Casitas B-lineage Lymphoma; c-MET; cellular mesenchymal to epithelial transition factor; DM; double
Keywords: ACN; acetonitrile; ADMET; adsorption, distribution, metabolism, excretion and toxicity; DAD; diode array detector; GPCR; G protein-coupled receptor ligand; HCA; hierarchical cluster analyses; LR; linear regression; LOO; leave-one-out method; MeOH; methano
Keywords: AD; Alzheimer's disease; NFT; neurofibrillary tangles; ChE; cholinesterase; NMDA; N-methyl-D-aspartate; TCM; Traditional Chinese Medicine; MOA; mechanisms of action; TCMSP; traditional Chinese medicine systems pharmacology; TCMID; traditional Chinese medi
Keywords: ADMET; absorption, distribution, metabolism, excretion, toxicity; AHR; aryl hydrocarbon receptor; AUC; area under the curve; BVU; (E)-5-(2-bromovinyl) uracil; CAR; constitutive androstane receptor; cMOAT; Canalicular multispecific organic anion transporte
Keywords: Chagas disease; Pharmacoinformatics; Molecular docking; Enzyme-inhibitor complex; TryR; trypanothione reductase; T. cruzi; Trypanosoma cruzi; QUM; quinacrine mustard; ADMET; absorption, distribution, metabolism distribution and toxicity; BBB; blood brain
Keywords: Imipramine; Molecular dynamics; Trypanothione reductase; Visceral leishmaniasis; ADMET;
Keywords: Alzheimer's disease; Fused tricyclic coumarin; Antioxidant; Acetylcholinesterase; Butyrylcholinesterase; Neuroprotection; Molecular modeling study; ADMET
Keywords: ADMET; Anticancer; MM/PBSA; Molecular docking; Molecular dynamics simulation and plant derived compounds;
Keywords: ERRγ inverse agonist; Nuclear receptor; ADMET; GSK5182; 4-OHT; 4-hydroxytamoxifen; ADMET; absorption, distribution, metabolism, excretion, and toxicity; CYP; cytochrome P450; DCM; dichloromethane; DES; diethylstilbestrol; ER; estrogen receptor; ERR; estr
Keywords: Lipophilic targets; Solubility; Permeability; ADMET; Enabling formulations; Beyond rule-of-five; Biopharmaceutical performance; Computational prediction;
Keywords: DILI; drug-induced liver injury; HLA; human leucocyte antigen; DAMPs; the damage associated molecular pattern molecules; ADMET; absorption, distribution, metabolism, excretion and toxicity; GST; glutathione-S-transferase; ROS; reactive oxygen species; JNK
Keywords: 3D; three-dimensional; c log P; the calculated log octanol/water partition coefficient; DNA; deoxyribonucleic acid; ATP; adenosine triphosphate; HPT1; intestinal peptide-associated transporter 1; PEPT1; peptide transporter 1; OCT; organic cation transpo
Keywords: Drug-likeness; ADMET; Traditional Chinese medicines; Machine learning; Computer-aided drug design; Virtual screening;
Keywords: InhA; Triclosan; GRD; DFT; QSAR; Molecular dynamics; ADMET;
Keywords: ADMET; absorption, distribution metabolism, elimination, toxicity; API; active pharmaceutical ingredient; BS; bilesalt; BS/PL; bile salt to phospholipid ratio; CMC; critical micellar concentration; DDI; drug-drug interaction; FaSSGF; fasted state simula
Keywords: ADME; absorption, distribution, metabolism and excretion; ADMET; absorption, distribution, metabolism, excretion and toxicity; FDA; USA Food and Drug Administration; GWAS; genome-wide association study; mTOR; mammalian target of rapamycin; NME; new molecu
Keywords: GSK-3; 6-Bromoindirubin-3-oxime; Docking; ADMET; Drug candidate
Multiple quantitative structure-activity relationships (QSARs) analysis for orally active trypanocidal N-myristoyltransferase inhibitors
Keywords: QSAR; TbNMT; Pyrazole sulphonamides; Human African trypanosomiasis; TbNMT; Trypanosoma brucei N-myristoyltransferase; HAT; Human African Trypanosomiasis; GA; Genetic algorithm; MLR; Multiple linear Regression; QSAR; Quantitative structure-activity analysi
Evaluation of pyrrole-2,3-dicarboxylate derivatives: Synthesis, DFT analysis, molecular docking, virtual screening and in vitro anti-hepatic cancer study
Keywords: Pyrrole; Computational studies; ADMET; Drugs; Docking; Anti-cancer; Pro-apoptotic;
Binding affinity toward human prion protein of some anti-prion compounds - Assessment based on QSAR modeling, molecular docking and non-parametric ranking
Keywords: ADMET; absorption, distribution, metabolism, excretion and toxicity; ANN; artificial neural networks; ANNR; artificial neural networks regression; BBB; blood-brain barrier; BFGS; Broyden-Fletcher-Goldfarb-Shanno algorithm; BSE; bovine spongiform encephalo
Design, synthesis, and biological evaluation of novel oxadiazole- and thiazole-based histamine H3R ligands
Keywords: Histamine; H3 receptor; Ligands; ADMET; Thiazole; Oxadiazole;
Identification of small molecule activators for ErbB 4 receptor to enhance oligodendrocyte regeneration by in silico approach
Keywords: ADMET; adsorption distribution metabolism excretion toxicity; BBB; blood brain barrier; BS; bioavailability score; CNS; central nervous system; CT; C-terminal tail; ECD; extracellular domain; EGF; epidermal growth factor; ESOL; estimated solubility; EV; E
MS methods to study macromolecule-ligand interaction: Applications in drug discovery
Keywords: MS; mass spectrometry; IM-MS; ion mobility mass spectrometry; HR-MS; high resolution mass spectrometry; MS/MS; tandem mass spectrometry; ESI; electrospray ionization; NSI; nanoelectrospray ionization; MALDI; matrix assisted laser desorption ionization; FT
New insights in the in vitro characterisation and molecular modelling of the P-glycoprotein inhibitory promiscuity
Keywords: ADMET; adsorption, distribution, metabolism, excretion, toxicity; DDIs; drug-drug interactions; NME; new molecular entity; Rh123; rhodamine 123; H33342; Hoechst 33,342; P-gp; P-glycoprotein; P-glycoprotein; Drug-drug interactions; Docking; In vitro; Bindi
A comprehensive review of chalcone derivatives as antileishmanial agents
Keywords: Leishmania; SAR; ADMET; Drug design;
FilTer BaSe: A web accessible chemical database for small compound libraries
Keywords: ADMET; absorption distribution metabolism excretion and toxicity; MW; molecular weight; tPSA; topological polar surface area; PAINS; pan assay interference compounds; QASR; quantitative structure-activity relationship; Compound libraries; FilTer BaSe; V
Synthesis of precision polymers with regularly placed perfluoroalkyl segments and sulfonic acid groups via ADMET polymerization and internal alkene modification
Keywords: Proton exchange membrane; ADMET; Fluoropolymer; Post-polymerization modification;
Cytotoxicity of seven bisphenol analogues compared to bisphenol A and relationships with membrane affinity data
Keywords: Bisphenol; Immobilized artificial membrane; ADMET predictor; Cell viability; Toxicity; Endocrine disrupting chemicals; ADMET; (Absorption, Distribution, Metabolism, Excretion, Toxicity); AR; androgen receptor; DMEM; Dulbecco's Modified Eagle's Medium; EDC
Identification of COX-2 inhibitors via structure-based virtual screening and molecular dynamics simulation
Keywords: COX-2 inhibitor; Virtual screening; Molecular dynamic; PASS; ADMET;
Copper(II)-sulfonamide Schiff base complexes: Structure, biological activity and theoretical interpretation
Keywords: ADMET; adsorption, distribution, metabolism, excretion, toxicity in pharmacokinetics; B3LYP; becke, three parameters, Lee-Yang-Parr; DFT; density functional theory; DHPS; dihydropteroate synthase; PDB; protein data bank; SMX; Sulfamethoxazole; STZ; Sulfat
Scaffold-based novel SHP2 allosteric inhibitors design using Receptor-Ligand pharmacophore model, virtual screening and molecular dynamics
Keywords: SPB; structure based pharmacophore; ADMET; absorption, distribution, metabolism, excretion, and toxicity; TCPTP; T cell protein-tyrosinephosphatase; PTP1B; protein tyrosine phosphatase 1B; NS; Noonan Syndrome; JMML; juvenile myelomonocytic leukemia; AML;
Efficacy of 2-hydroxy-3-phenylsulfanylmethyl-[1,4]-naphthoquinone derivatives against different Trypanosoma cruzi discrete type units: Identification of a promising hit compound
Keywords: Trypanosoma cruzi; Naphthoquinones; Trypanocidal activity; Chemotherapy; CD; Chagas disease; Bz; Benznidazole; Nif; Nifurtimox; ROS; Reactive oxygen species; CC50; Concentration of compound that reduces 50% of mammalian cell viability; IC50; Concentration
Synthesis, docking, QSAR, ADMET and antimicrobial evaluation of new quinoline-3-carbonitrile derivatives as potential DNA-gyrase inhibitors
Keywords: ADMET; DNA-gyrase; Antimicrobial activity; Docking; QSAR; Quinoline-3-carbonitrile;
Antitrypanosomal activity and evaluation of the mechanism of action of dehydrodieugenol isolated from Nectandra leucantha (Lauraceae) and its methylated derivative against Trypanosoma cruzi
Keywords: Neolignans; Nectandra leucantha; Antitrypanosomal; Plasma membrane permeabilization; ADMET; absorption, distribution, metabolism, excretion, and toxicity; ANOVA; analysis of variance; ASE; accelerated solvent extractor; AU; arbitrary fluorescent unity; BA
Ziziphus spinosa seeds for insomnia: A review of chemistry and psychopharmacology
Keywords: Ziziphus spinosa; Zizyphus; Suan zao ren; Insomnia; Phytochemical; Psychopharmacology; 5-HT1A; 5-Hydroxytryptamine-1A; α1; alpha-one; α5; alpha-five; ADMET; absorption, distribution, metabolism, excretion, and toxicity; CNS; central nervous system; CPA;
Synthesis, antioxidant, antifungal, molecular docking and ADMET studies of some thiazolyl hydrazones
Keywords: Thiazolyl hydrazones; Antioxidant; Antifungal; Molecular docking; ADMET;
Neolignans from leaves of Nectandra leucantha (Lauraceae) display in vitro antitrypanosomal activity via plasma membrane and mitochondrial damages
Keywords: Nectandra leucantha; Neolignans; Trypanosoma cruzi; Plasma membrane permeability; Mitochondrial dysfunctions; ADMET;
PyDescriptor: A new PyMOL plugin for calculating thousands of easily understandable molecular descriptors
Keywords: Molecular descriptors; PyMOL; PyDescriptor; QSAR; Interpretation; OECD; Organisation for Economic Co-operation and Development; WHO; World health organisation; ADMET; Absorption, Distribution, Metabolism, Excretion and Toxicity; OLS; Ordinary Least Square
QSAR modeling for anti-human African trypanosomiasis activity of substituted 2-Phenylimidazopyridines
Keywords: Anti-HAT activity; QSAR; Substituted 2-Phenylimidazopyridines; HAT; Human African Trypanosomiasis; GA; Genetic algorithm; MLR; Multiple linear Regression; QSAR; Quantitative structure-activity analysis; WHO; World health organization; ADMET; Absorption, D
Novel butyrylcholinesterase inhibitors through pharmacophore modeling, virtual screening and DFT-based approaches along-with design of bioisosterism-based analogues
Keywords: Butyrylcholinesterase (BChE); Pharmacophore modeling; Molecular docking; ADMET; DFT;
Research ArticleIdentification of novel human renin inhibitors through a combined approach of pharmacophore modelling, molecular DFT analysis and in silico screening
Keywords: Pharmacophore modelling; Renin; ADMET; Docking; DFT;