Keywords: 3D QSAR; AADAC; arylacetamide deacetylase; AChE; acetylcholinesterase; AEA; arachidonoylethanolamide; 2-AG; 2-arachidonoylglycerol; BChE; butyrylcholinesterase; BBB; blood-brain barrier; CES1; carboxylesterases 1; CES2; carboxylesterases 2; CNS; central nervous sy
مقالات ISI 3D QSAR (ترجمه نشده)
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Keywords: 3D QSAR; ABC; ATP-Binding cassette; ARPE-19; human retinal pigment epithelial cells; BBB; blood-brain barrier; BCRP; breast cancer resistant protein; CNS; central nervous system; 3D-QSAR; 3-Dimensional Quantitative Structure Activity; ELC; elacridar; LAT1; l-Type
Keywords: 3D QSAR; Neuraminidase inhibitors; 3D-QSAR; Molecular docking; Molecular dynamics simulations; Oseltamivir derivatives;
Immunochemical techniques for multianalyte analysis of chemical residues in food and the environment: A review
Keywords: 3D QSAR; Immunoassay; Multianalyte analysis; Antibody; Food; Environmental; BSA; bovine serum albumin; CAMM; computer-assisted molecular modeling; CCD; charge-coupled device; CDR; complementarity determining region; CR; cross-reactivity; CoMFA; comparative molecu
Keywords: 3D QSAR; Alzheimer's disease; Amyloid beta; Molecular docking and dynamics simulation; Resveratrol; Terpenoids; 3D-QSAR;
Keywords: 3D QSAR; Alzheimer's disease; Amyloid-β; β-secretases; γ-secretases; Computer-Aided Drug Design; AD; Alzheimer's disease; Aβ1-40; beta-Amyloid isoform 40 amino acids in length; Aβ1-42; beta-Amyloid isoform 42 amino acids in length; NMDA; N-Methyl-d-aspart
Keywords: 3D QSAR; Synthesis; Benzothiazole; Indole-based moiety; 3D-QSAR; Antitumor activity;
Keywords: 3D QSAR; Drug design; 3D-QSAR; Histamine H3 receptor; Histamine N-methyltransferase; Pharmacophore; Virtual screening;
Keywords: 3D QSAR; 1,2,3 triazoles; Click reaction; 2H-chromen-2-one; Anti-tubercular; Molecular docking; Surflex-dock; 3D-QSAR;
Keywords: 3D QSAR; 1,3,4-Thiadiazol-2-amide derivatives; Tubulin polymerization inhibitors; Anticancer activity; Molecular docking; 3D-QSAR
Keywords: 3D QSAR; Coumarin derivatives; Antibacterial activities; SaFabI; Molecular docking; 3D-QSAR;
Keywords: 3D QSAR; Renin inhibitor; MM-GB/SA; 3D-QSAR; In silico modeling; MD simulation;
Investigating the binding mechanism of (4-Cyanophenyl)glycine derivatives as reversible LSD1 by 3D-QSAR, molecular docking and molecular dynamics simulations
Keywords: 3D QSAR; LSD1; (4-Cyanophenyl)glycine derivatives; 3D-QSAR; Molecular docking; Molecular dynamics simulations; MM-PBSA;
Exploring the N-terminus region: Synthesis, bioactivity and 3D-QSAR of allatostatin analogs as novel insect growth regulators
Keywords: 3D QSAR; Allatostatins; Juvenile hormone; IGRs; AST analogs; Synthesis; 3D-QSAR;
Using 3D-QSAR to predict the separation efficiencies of flotation collectors: Implications for rational design of non-polar side chains
Keywords: 3D QSAR; 3D-QSAR; Substituted cupferrons; Flotation collectors; Topomer CoMFA; CoMSIA;
Design, synthesis, and biological evaluation of pyrazole derivatives containing acetamide bond as potential BRAFV600E inhibitors
Keywords: 3D QSAR; BRAFV600E; Inhibitors; Docking simulation; 3D-QSAR; Bioassays;
Discovery and evaluation of nNav1.5 sodium channel blockers with potent cell invasion inhibitory activity in breast cancer cells
Keywords: 3D QSAR; CDCl3; Deuterated chloroform; CH2Cl2; Methylene dichloride; 13C NMR; Carbon-13 nuclear magnetic resonance; CoMFA; Comparative molecular field analysis; CuBr.Me2S; Copper bromide dimethyl sulfide; DMEM; Dulbecco's modified eagle medium; DMSO; Dimethyl sulf
3D-QSAR studies on 1,2,4-triazolyl 5-azaspiro [2.4]-heptanes as D3R antagonists
Keywords: 3D QSAR; D3R antagonists; 3D-QSAR; Molecular docking; Molecular design;
Synthesis, crystal structure and 3D-QSAR studies of antifungal (bis-)1,2,4-triazole Mannich bases containing furyl and substituted piperazine moieties
Keywords: 3D QSAR; Triazole; Furan-2-yl; Mannich base; Antifungal activity; Herbicidal activity; 3D-QSAR;
Synthesis, evaluation and CoMFA/CoMSIA study of nitrofuranyl methyl N-heterocycles as novel antitubercular agents
Keywords: 3D QSAR; Antitubercular agents; Nitrofuranyl methyl N-heterocycles; CoMFA/CoMSIA analysis; 3D-QSAR;
3D-QSAR, molecular docking and molecular dynamics simulations of oxazepane amidoacetonitrile derivatives as novel DPPI inhibitors
Keywords: 3D QSAR; DPPI inhibitor; 3D-QSAR; Molecular docking; Molecular dynamics;
Novel coumarin-pyrazole carboxamide derivatives as potential topoisomerase II inhibitors: Design, synthesis and antibacterial activity
Keywords: 3D QSAR; Topoisomerase II inhibitors; Coumarin; Pyrazole; Molecular docking; 3D-QSAR; Antibacterial activity;
Toward the identification of a reliable 3D-QSAR model for the protein tyrosine phosphatase 1B inhibitors
Keywords: 3D QSAR; Protein tyrosine phosphatase 1B; 3D-QSAR; CoMFA; CoMSIA; Molecular docking;
Exploration of DPP-IV inhibitors with a novel scaffold by multistep in silico screening
Keywords: 3D QSAR; In silico screening; DPP-IV; Inhibitor; 3D-QSAR; Discriminant;
Using 3D-QSAR and molecular docking insight into inhibitors binding with complex-associated kinases CDK8
Keywords: 3D QSAR; CDK-8; 3D-QSAR; CoMFA; CoMSIA; Molecular docking; Lead drug candidates;
Structural properties for selective and efficient l-type amino acid transporter 1 (LAT1) mediated cellular uptake
Keywords: 3D QSAR; ARPE-19; a human retinal pigment epithelial cell line; ATCC; American Type Culture Collection; ASCT2; alanine-serine-cysteine transporter 2; BBB; Blood Brain Barrier; BCH; 2-aminobicyclo-(2,2,1)-heptane-2-carboxylic acid; CNS; Central Nervous System; CYP3
Design, 3D QSAR modeling and docking of TGF-β type I inhibitors to target cancer
Keywords: 3D QSAR; TGF-β superfamily; Serine/threonine-kinase receptors; Binding database; 3D-QSAR; TGF-β-type I; TGF-β inhibitors; Pharmacophore; SB431542; Galunisertib;
Structural exploration for the refinement of anticancer matrix metalloproteinase-2 inhibitor designing approaches through robust validated multi-QSARs
Keywords: 3D QSAR; MMP-2; Anticancer agent; Lasso regression; LDA-QSAR; Pharmacophore mapping; 3D-QSAR;
Novel scaffold evolution through combinatorial 3D-QSAR model studies of two types of JNK3 inhibitors
Keywords: 3D QSAR; JNK3; 3D-QSAR; Neurodegenerative disease;
3D-QSAR (CoMFA, CoMSIA), molecular docking and molecular dynamics simulations study of 6-aryl-5-cyano-pyrimidine derivatives to explore the structure requirements of LSD1 inhibitors
Keywords: 3D QSAR; LSD1; 6-Aryl-5-cyano-pyrimidine; 3D-QSAR; Molecular docking; Molecular dynamics simulations;
Structure-activity relationships studies on weakly basic N-arylsulfonylindoles with an antagonistic profile in the 5-HT6 receptor
Keywords: 3D QSAR; Serotonin; 5HT6 receptor; Antagonists; Indole; Obesity; 3D-QSAR; CoMSIA;
Novel 4-acetamide-2-alkylthio-N-acetanilides resembling nimesulide: Synthesis, cell viability evaluation and in silico studies
Keywords: 3D QSAR; Nimesulide analogues; ortho-(Alkylthio)-N-alkylacetanilides; Antiproliferative; MCF-7, LNCaP, NHDF cell lines; Molecular docking; 3D-QSAR;
Combined CoMFA and CoMSIA 3D-QSAR study of benzimidazole and benzothiophene derivatives with selective affinity for the CB2 cannabinoid receptor
Keywords: 3D QSAR; CB2 cannabinoids; Benzimidazole; Benzothiophene; 3D-QSAR; CoMFA; CoMSIA;
Regular ArticlePrecise prediction of activators for the human constitutive androstane receptor using structure-based three-dimensional quantitative structure-activity relationship methods
Keywords: 3D QSAR; Constitutive androstane receptor (CAR); 3D-QSAR; Drug-drug interactions (DDIs); In silico ADME; Ensemble docking; CYP2B6;
Pharmacophore modeling and 3D QSAR studies for prediction of matrix metalloproteinases inhibitory activity of hydroxamate derivatives
Keywords: 3D QSAR; Pharmacophore modeling; 3D-QSAR; MMP-2; MMP-9; MMP inhibitors; Hydroxamate derivatives;
Theoretical studies on benzimidazole and imidazo[1,2-a]pyridine derivatives as Polo-like kinase 1 (Plk1) inhibitors: Pharmacophore modeling, atom-based 3D-QSAR and molecular docking approach
Keywords: 3D QSAR; Polo-like kinase 1; Pharmacophore modeling; 3D-QSAR; Docking; Benzimidazole; Imidazo[12-a]pyridines;
Molecular docking and QSAR analyses of aromatic heterocycle thiosemicarbazone analogues for finding novel tyrosinase inhibitors
Keywords: 3D QSAR; 3D-QSAR; three-dimensional quantitative structure-activity relationship; CoMFA; comparative molecular field analysis; CoMSIA; comparative molecular similarity indices analysis; PLS; Partial Least Squares; L-DOPA; L-3,4-dihydroxyphenylalanine; pIC50; -lo
Combined pharmacophore-guided 3D-QSAR, molecular docking and molecular dynamics studies for evodiamine analogs as DNA topoisomerase I inhibitors
Keywords: 3D QSAR; DNA topoisomerase I; Evodiamine; 3D-QSAR; Pharmacophore; Molecular docking; Molecular dynamics;
3D-QSAR and molecular docking studies on HIV protease inhibitors
Keywords: 3D QSAR; Cyclic-urea derivatives; 3D-QSAR; CoMSIA; Molecular docking;
TRPV1 antagonism by piperazinyl-aryl compounds: A Topomer-CoMFA study and its use in virtual screening for identification of novel antagonists
Keywords: 3D QSAR; Topomer-CoMFA; 3D-QSAR; TRPV1 antagonists; Piperazinyl-aryl; Pain;
3D-QSAR modeling and molecular docking studies on a series of 2,5 disubstituted 1,3,4-oxadiazoles
Keywords: 3D QSAR; 3D-QSAR; CoMFA; CoMSIA; Docking; Anti-fungal; 1-3-4 oxadiazoles;
Hyphenated 3D-QSAR statistical model-scaffold hopping analysis for the identification of potentially potent and selective sigma-2 receptor ligands
Keywords: 3D QSAR; Sigma receptor; Sigma-2 receptor; 3D-QSAR; Scaffold hopping; Virtual screening; Forge and Spark software; Bioisosteric replacements;
A ligand-based comparative molecular field analysis (CoMFA) and homology model based molecular docking studies on 3â², 4â²-dihydroxyflavones as rat 5-lipoxygenase inhibitors: Design of new inhibitors
Keywords: 3D QSAR; Rat 5-LOX; 3', 4'-dihydroxyflavones; 3D-QSAR; CoMFA; Homology modelling; Docking;
Combretastatin A-4 based thiophene derivatives as antitumor agent: Development of structure activity correlation model using 3D-QSAR, pharmacophore and docking studies
Keywords: 3D QSAR; 3D-QSAR; Pharmacophore; Thiophene; Combretastatin A-4;
3D-QSAR studies on indole and 7-azoindole derivatives as ROCK-2 inhibitors: An integrative computational approach
Keywords: 3D QSAR; ROCK2; Indoles; Azoindoles; 3D-QSAR; CoMFA; CoMSIA;
Synthesis, evaluation, and CoMFA study of fluoroquinophenoxazine derivatives as bacterial topoisomerase IA inhibitors
Keywords: 3D QSAR; Antibacterial; CoMFA analysis; 3D-QSAR; Fluoroquinophenoxazine; Topoisomerase IA; SAR; SAR; structure-activity relationship; HTS; high-throughput screening; QSAR; quantitative structure-activity relationship; CoMFA; comparative molecular field analysis; M
First universal pharmacophore model for hERG1 K+ channel activators: acthER
Keywords: 3D QSAR; hERG1âK channel; Pharmacophore modeling; 3D-QSAR; Molecular docking; Molecular Dynamics (MD) Simulations; Structure-based Pharmacophore Modeling;
Identification of novel fluorescent probes preventing PrPSc replication in prion diseases
Keywords: 3D QSAR; Pharmacophore modeling; 3D-QSAR; Prion; Anti-Prion agents; Theranostic tools; XNOPJZJRRJXDPO-ZVHZXABRSA-N;
Design, synthesis and anti-diabetic activity of triazolotriazine derivatives as dipeptidyl peptidase-4 (DPP-4) inhibitors
Keywords: 3D QSAR; CMC; carboxy methyl cellulose; DMSO; dimethyl sulfoxide; DPP-4; dipeptidyl peptidase-4; 3D-QSAR; 3-dimensional quantitative structure activity relationship; HFD; high-fat diet; HPLC; high performance liquid chromatography; STZ; streptozotocin; T2DM; type
Atom and receptor based 3D QSAR models for generating new conformations from pyrazolopyrimidine as IL-2 inducible tyrosine kinase inhibitors
Keywords: 3D QSAR; 3D-QSAR; 3-dimentional quantitative structure-activity relationship; CoMFA; comparative molecular field analysis; CoMSIA; comparative molecular similarity index analysis; PLS; partial least square; IL-2 Itk; interleukin 2 inducible tyrosine kinase; IL-2 I