Keywords: Benomyl; FT-Raman; NCA; WLS; Autodock; MDS;
مقالات ISI (ترجمه نشده)
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Keywords: Fluorescent markers and solvatochromism; Conjugation with protein; Bioimaging; Circular dichroism; Density functional theory; AutoDock; Chalcone;
Keywords: Staphylococcus aureus; AutoDock; Pymol; Molinspiration; PreADMET; Cytoscape;
Keywords: Glucokinase; Activators; Docking; Interaction energy; AutoDock; Vina;
Keywords: Nitrate reductase; Molecular modelling; Autodock; Bacillus weihenstephanensis
Highly selective and sensitive electrochemical detection of dopamine with hydrothermally prepared β-MnO2 nanostructures
Keywords: Electrochemical sensors; Amperometry; Dopamine; Docking; DPV; MnO2; Autodock;
Chromatographic analysis of phytochemicals in Costus igneus and computational studies of flavonoids
Keywords: Costus igneus; Quercetin; Pioglitazone; Tyrosine kinase; AutoDock; Diabetes;
POAP: A GNU parallel based multithreaded pipeline of open babel and AutoDock suite for boosted high throughput virtual screening
Keywords: GNU parallel; AutoDock; Open babel; Virtual screening; Parallel processing; Ligand preparation;
Synthesis, photophysical properties and systematic evaluations of new phenanthroimidazole fluorescent probe for bioimaging: Experimental and theoretical study
Keywords: Fluorochrome; Solvatochromism; Conjugation and bioimaging; Electronic excited state; Density functional theory; AutoDock;
Identification of novel anti cancer agents by applying insilico methods for inhibition of TSPO protein
Keywords: Cancer; Homology modelling; Pairwise sequence alignment; TMHMM; TM pred; Virtual screening; Prime MMGBSA; Autodock;
Role of computational efficiency indices and pose clustering in effective decision making: An example of annulated furanones in Pf-DHFR space
Keywords: AutoDock; Docking; Efficiency indices; BEI; SEI; Pose clustering;
Theoretical studies on the interaction between chalcone dyes and Concanavalin A-The reactive group effects on the photophysical and biological properties of the fluorescence probe
Keywords: MetCyHe; MethylCycloHexane; EtAc; EthylEthanoate; MeCN; Acetonitrile; DMF; n,n-DiMethylFormamide; DMSO; DiMethylSulfoxide; Fluorescent probes; Solvatochromism; Conjugation and bioimaging; Electronic excited state; Density functional theory; AutoDock;
Synthesis, ADME studies, toxicity estimation, and exploration of molecular recognition of thiophene based chalcones towards monoamine oxidase-A and B
Keywords: 2-Acetly thiophene; Chalcone; AutoDock; Molecular docking;
In-silico analysis of gymnemagenin from Gymnema sylvestre (Retz.) R.Br. with targets related to diabetes
Keywords: Docking; Autodock; ADMET; Ligand
Atom based 3D-QSAR studies on 2,4-dioxopyrimidine-1-carboxamide analogs: Validation of experimental inhibitory potencies towards acid ceramidase
Keywords: Sphingolipids; Ceramidase; Ceramide; Chemotherapy; 3D-QSAR; AutoDock; Carmofur
Synthesis, spectroscopic, physicochemical properties and binding site analysis of 4-(1H-phenanthro[9,10-d]-imidazol-2-yl)-benzaldehyde fluorescent probe for imaging in cell biology: Experimental and theoretical study
Keywords: Fluorochrome; Solvatochromism; Conjugation and bioimaging; Electronic excited state; Density functional theory; AutoDock;
Hybrid docking-QSAR studies of DPP-IV inhibition activities of a series of aminomethyl-piperidones
Keywords: Quantitative structure activity relationship; Molecular docking; LM-ANN; Autodock; Diabetes mellitus type 2;
Virtual screening studies of Chinese medicine Coptidis Rhizoma as alpha7 nicotinic acetylcholine receptor agonists for treatment of Alzheimer’s disease
Keywords: Alzheimer’s disease; α7 Nicotinic acetylcholine receptor; Coptidis Rhizome; Virtual screening; Molecular docking; AutoDock
QSAR prediction of HIV-1 protease inhibitory activities using docking derived molecular descriptors
Keywords: Hybrid docking; Molecular descriptor; AutoDock; Quantitative structure activity relationship;
In silico investigation of new binding pocket for mitogen activated kinase kinase (MEK): Development of new promising inhibitors
Keywords: 3D-QSAR; ADMET properties; AutoDock; Mitogen activated protein kinase kinase; Vina
Binding site identification and role of permanent water molecule of PIM-3 kinase: A molecular dynamics study
Keywords: PIM 3 kinase; Homology modeling; MODELLER software; Ramachandran plot,; AutoDock; AMBER;
Evaluation of (arene)Ru(II) complexes of curcumin as inhibitors of dipeptidyl peptidase IV
Keywords: Curcumin; Ruthenium complexes; Docking; AutoDock; Dipeptidyl peptidase-4 (DPPIV);
In silico validation of human N-myc downstream-regulated gene 2 protein against Alzheimer's disease using molecular modeling, docking and dynamics studies
Keywords: hNDRG2 protein; Alzheimer disease; Rosmarinus officinalis; Autodock; Molecular dynamics;
Anti-diarrheal constituents of Alpinia oxyphylla
Keywords: Anti-diarrhea; Alpinia oxyphylla; Autodock; Tectochrysin;
Anopheles gambiae, Anoga-HrTH hormone, free and bound structure – A nuclear magnetic resonance experiment
Keywords: Anopheles gambiae; Anoga-HrTH; Molecular dynamics; GROMACS; AUTODOCK
Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
Keywords: 3CL Protease; Severe acute respiratory syndrome; SARS; Coronavirus; FRET-based assays; Autodock; Virtual screening; Grid;
Mechanism of inhibition of arginine kinase by flavonoids consistent with thermodynamics of docking simulation
Keywords: AK; arginine kinase; Trp; tryptophan; IC50; the inhibitor concentration leading to 50% activity lost; QU; quencetin; LU; luteolin; Arginine kinase; AutoDock; Flavonoids; Fluorescence quenching; Inhibition;
Differences in active-site microarchitecture explain the dissimilar behaviors of PBP5 and 6 in Escherichia coli
Keywords: Penicillin-binding proteins; DD-carboxypeptidase; Escherichia coli; MODELLER; AutoDock
Novel ligands that target the mitochondrial membrane protein mitoNEET
Keywords: Mitoneet; Autodock; Docking; Fluorescence; Iron-sulfur; Thiazolidinedione;
Proposed structural basis of interaction of piperine and related compounds with monoamine oxidases
Keywords: Piperine; Monoamine oxidase; Docking; AutoDock
Cooperative binding of a quinoline derivative to an RNA stem loop containing a dangling end
Keywords: RNA; Quinoline; Computational docking; autodock
Interaction study of two diterpenes, cryptotanshinone and dihydrotanshinone, to human acetylcholinesterase and butyrylcholinesterase by molecular docking and kinetic analysis
Keywords: Cryptotanshinone; Dihydrotanshinone; Cholinesterase; Autodock; Alzheimer's disease;
The synthesis, structure and activity evaluation of pyrogallol and catechol derivatives as Helicobacter pylori urease inhibitors
Keywords: Urease inhibitor; Helicobacter pylori; Pyrogallol derivatives; Catechol derivatives; Autodock
Binding research on flavones as ligands of β-amyloid aggregates by fluorescence and their 3D-QSAR, docking studies
Keywords: Alzheimer's disease; Aβ(1–40) aggregates; Flavone derivatives; Fluorescence; Kd; CoMSIA; AutoDock
Synthesis, antitumor activity and molecular docking study of novel Sulfonamide-Schiff's bases, thiazolidinones, benzothiazinones and their C-nucleoside derivatives
Keywords: Sugar-Schiff's base; Thiazolidin-4-one; Benzothiazin-4-one; Antitumor activity; Autodock; Protein tyrosine kinase
Molecular docking and molecular dynamics simulation studies of GPR40 receptor–agonist interactions
Keywords: GPR40; Molecular docking; Molecular dynamics simulation; AutoDock; GROMACS
Molecular modelling of subtypes (α2A, α2B and α2C) of α2-adrenoceptors: A comparative study
Keywords: α2-Adrenoceptor; Subtype selectivity; Homology modelling; Docking; Binding free energy; AutoDock
Conjugated eicosapentaenoic acid inhibits human topoisomerase IB with a mechanism different from camptothecin
Keywords: Human DNA topoisomerase IB (hTop IB); Conjugated eicosapentaenoic acid (cEPA); Camptothecin (CPT); Inhibition; Anticancer drug; Molecular docking; Autodock; Clustering
Modeling of high-affinity binding of the novel atrial anti-arrhythmic agent, vernakalant, to Kv1.5 channels
Keywords: Vernakalant; Atrial fibrillation; Kv1.5; AutoDock
Synthesis, antibacterial activities and molecular docking studies of peptide and Schiff bases as targeted antibiotics
Keywords: Peptide and Schiff base (PSB); Antibacterial activity; Autodock; ecKAS III
Analysis of binding parameters of HIV-1 integrase inhibitors: Correlates of drug inhibition and resistance
Keywords: HIV-1 integrase; Inhibitors; Raltegravir; Elvitegravir; Autodock; Resistance;
Theory and computation show that Asp463 is the catalytic proton donor in human endoplasmic reticulum α-(1→2)-mannosidase I
Keywords: AutoDock; Catalytic residues; Endoplasmic reticulum mannosidase I; GH47; H++
Antitumor studies. Part 5: Synthesis, antitumor activity, and molecular docking study of 5-(monosubstituted amino)-2-deoxo-2-phenyl-5-deazaflavins
Keywords: 5-Deazaflavin; Antitumor activity; AutoDock; Protein tyrosine kinase
C-2-Aryl O-substituted HI-236 derivatives as non-nucleoside HIV-1 reverse-transcriptase inhibitors
Keywords: NNRTI; HI-236; AutoDock; Thiourea; HIV; Bifunctional inhibitors
Antitumor studies – Part 2: Structure–activity relationship study for flavin analogs including investigations on their in vitro antitumor assay and docking simulation into protein tyrosine kinase
Keywords: Protein tyrosine kinase; Flavin analog; AutoDock; SAR (structure–activity relationship)PKC, protein kinase C; SAR, structure–activity relationship; Ph, phenyl-; PTK, protein tyrosine kinase; RMSD, root mean square deviation
Synthesis and structure–activity relationship of histone deacetylase (HDAC) inhibitors with triazole-linked cap group
Keywords: Histone deacetylase (HDAC); Histone deacetylase-like protein (HDLP); Suberoylanilide hydroxamic acid (SAHA); Trichostatin A (TSA); Zinc-binding group (ZBG); SAHA-like hydroxamates, 1,2,3-triazole; Click chemistry; Molecular docking; AutoDock
Antitumor studies. Part 4: Design, synthesis, antitumor activity, and molecular docking study of novel 2-substituted 2-deoxoflavin-5-oxides, 2-deoxoalloxazine-5-oxides, and their 5-deaza analogs
Keywords: Antitumor activity; Flavin-5-oxide; Alloxazine-5-oxide; AutoDock
The fate of β-d-mannopyranose after its formation by endoplasmic reticulum α-(1â2)-mannosidase I catalysis
Keywords: AutoDock; Carbohydrate conformation; Docking; Enzyme mechanism; GH47; Mannose; Mannosidase; Structure-function relationship; Transition state;
Antitumor studies. Part 1: Design, synthesis, antitumor activity, and AutoDock study of 2-deoxo-2-phenyl-5-deazaflavins and 2-deoxo-2-phenylflavin-5-oxides as a new class of antitumor agents
Keywords: Antitumor activity; Flavin analog; AutoDock; Protein tyrosine kinase
Antitumor studies. Part 3: Design, synthesis, antitumor activity, and molecular docking study of novel 2-methylthio-, 2-amino-, and 2-(N-substituted amino)-10-alkyl-2-deoxo-5-deazaflavins
Keywords: Antitumor activity; 5-Deazaflavin; AutoDock; Protein tyrosine kinase