Keywords: α-CD; alpha-cyclodextrin; AC; antioxidant activity; ABTS; 2,2â²-azino-bis-3-ethylbenzothiazoline-6-sulphonic acid; β-CD; beta-cyclodextrin; DZ; daidzein; EE (%); encapsulation efficiency (%); FE-SEM; field emission scanning electron microscopy; FT-IR;
مقالات ISI (ترجمه نشده)
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Keywords: RMSD; root mean square deviation; MD; molecular dynamics simulation; MM-PBSA; molecular mechanics Poisson-Boltzmann surface area; Carbon nanotubes; Surfactant peptide; Molecular dynamics simulation; Steric hindrance; Docking; MM-PBSA binding free energy;
Keywords: Thymol; Carvacrol; Carbamate; Alzheimer's disease; Molecular docking; Molecular dynamics (MD) simulations; MM-PBSA; Induced fit docking (IFD);
Keywords: Alzheimer's disease; Caspase-3 inhibitors; Molecular docking; MD simulations; Rational drug design; AD; Alzheimer's disease; Aβ; amyloid-β; ESP; electrostatic potential; GAFF; General Amber Force Field; GSAP; gamma secretase activating protein; MD; mole
Keywords: Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Keywords: Sirtuin; MM-GBSA; MM-PBSA; Virtual screening
Investigating the binding mechanism of (4-Cyanophenyl)glycine derivatives as reversible LSD1 by 3D-QSAR, molecular docking and molecular dynamics simulations
Keywords: LSD1; (4-Cyanophenyl)glycine derivatives; 3D-QSAR; Molecular docking; Molecular dynamics simulations; MM-PBSA;
Characterization of the ligand binding of PGRP-L in half-smooth tongue sole (Cynoglossus semilaevis) by molecular dynamics and free energy calculation
Keywords: Immune system; Inducible gene; Ligand binding; Marine teleost; MM-PBSA; PGN binding; Molecular docking; Molecular dynamics; Peptidoglycan recognition protein; Peptidoglycan; Toll-like receptors;
MM-PBSA and per-residue decomposition energy studies on 7-Phenyl-imidazoquinolin-4(5H)-one derivatives: Identification of crucial site points at microsomal prostaglandin E synthase-1 (mPGES-1) active site
Keywords: mPGES-1; Molecular dynamics simulations; MM-PBSA; Per-residue decomposition energy; Virtual screening;
Molecular modeling on porphyrin derivatives as β5 subunit inhibitor of 20S proteasome
Keywords: Molecular docking; Molecular dynamics simulation; MM-PBSA; Proteasome; Porphyrin;
Exploring the interactions of EGFR with phosphorylated Mig6 by molecular dynamics simulations and MM-PBSA calculations
Keywords: Epidermal growth factor receptor (EGFR); Mig6; Phosphorylation; Molecular dynamics simulation; MM-PBSA;
Pharmacophore-based virtual screening for identifying β5 subunit inhibitor of 20S proteasome
Keywords: MM-PBSA; Molecular docking; Molecular dynamics simulation; Pharmacophore model; Proteasome; Virtual screening;
Binding affinity of the L-742,001 inhibitor to the endonuclease domain of A/H1N1/PA influenza virus variants: Molecular simulation approaches
Keywords: A/H1N1/PA viruses; pH1N1 PA influenza virus; PR8 PA influenza virus; SMD; MM-PBSA; FEP; Binding free energy;
Identification of potential inhibitors against nuclear Dam1 complex subunit Ask1 of Candida albicans using virtual screening and MD simulations
Keywords: Protein modeling; MM-PBSA; virtual screening; Dam1 complex; molecular docking; Antifungal; Drug;
Structural dynamics and quantum mechanical aspects of shikonin derivatives as CREBBP bromodomain inhibitors
Keywords: CREBBP; Bromodomain; Molecular dynamics; Propionylshikonin; MM-PBSA; MM-GBSA; QM/MM;
Molecular insights into the role of a distal F240A mutation that alters CYP1A1 activity towards persistent organic pollutants
Keywords: Biotransformation; Tunnel; MM-PBSA; Protein engineering; Distal mutation; Rational enzyme design;
Molecular modeling of cationic porphyrin-anthraquinone hybrids as DNA topoisomerase IIβ inhibitors
Keywords: Porphyrin; DNA topoisomerase II; Molecular docking; Molecular dynamics simulation; MM-PBSA;
In silico study of porphyrin-anthraquinone hybrids as CDK2 inhibitor
Keywords: Molecular docking; Molecular dynamics simulation; MM-PBSA; CDK2; Porphyrin; Cancer;
Molecular investigation of active binding site of isoniazid (INH) and insight into resistance mechanism of S315T-MtKatG in Mycobacterium tuberculosis
Keywords: MDR TB; INH resistance; INH binding site; Molecular dynamics; MM-PBSA; PCA; FEL; MtKatG; Mycobacterium tuberculosis KatG; MDR; Multi drug resistant; TB; Tuberculosis; Mtb; Mycobacterium tuberculosi; INH; Isoniazid; MD; molecular dynamics; PCA; Principal c
Structure-function studies of BPP-BrachyNH2 and synthetic analogues thereof with Angiotensin I-Converting Enzyme
Keywords: Docking; Molecular dynamics simulations; Molecular mechanics Poisson-Boltzmann surface area; g_mmpbsa; proline-Rich oligopeptide; Toxicological prediction; ACE; Angiotensin-I converting enzyme; ADT; AutoDock Tools; CC50; Mean cytotoxic concentration; IC50
A docking model of dapsone bound to HLA-B*13:01 explains the risk of dapsone hypersensitivity syndrome
Keywords: Dapsone; 4,4â²-diaminodiphenylsulfone; DHS; dapsone hypersensitivity syndrome; HLA; human leukocyte antigen; 3D; three-dimensional; MD; molecular dynamics; MM-PBSA; molecular mechanics Poisson-Boltzman surface area; TEN; toxic epidermal necrolysis; SJS;
Siderophore transport by MmpL5-MmpS5 protein complex in Mycobacterium tuberculosis
Keywords: Mtb; Mycobacterium tuberculosis; MmpL; Mycobacterial membrane protein large; MBT; Mycobactin; PBP; Periplasmic binding pocket; CBP; Cytoplasmic binding pocket; RND; Resistance Nodulation Division; TM; Trans membrane; MM-PBSA; Molecular Mechanics/Poisson-B
Computer-aided identification of potential TYK2 inhibitors from drug database
Keywords: TYK2; Kinase inhibitor; Molecular docking; MD simulation; MM-PBSA
Gliptins in managing diabetes - Reviewing computational strategy
Keywords: Gliptins; DPP4 inhibitors; in silico tools; Virtual screening; ADMET; Molecular docking; Molecular dynamics; MM-PBSA;
Molecular dynamics simulation and free energy calculation studies of kinase inhibitors binding to active and inactive conformations of VEGFR-2
Keywords: VEGFR-2; Type I inhibitors; Type II inhibitors; Molecular dynamics; MM-PBSA; MM-GBSA
Exploring the drug resistance of V32I and M46L mutant HIV-1 protease to inhibitor TMC114: Flap dynamics and binding mechanism
Keywords: HIV-1 protease; TMC114; Drug resistance; Double TMC114 bound complex; MM-PBSA; Molecular dynamics simulation
Molecular dynamics simulation of a cucurbituril based molecular switch triggered by pH changes
Keywords: Cucurbit[n]uril; Simulations; Molecular switches; MM-PBSA;
A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
Keywords: 1-NP; 1-naphthol; APBS; adaptive Poisson-Boltzmann solver; DBI; Davies-Bouldin index; DMSO; dimethylsulfoxide; EC; extracellular buffer; GAFF; generalized amber force field; hERG; human ether-á-go-go-related K+ ion channel; IC; intracellular buffer;
In silico and in vitro characterization of anti-amyloidogenic activity of vitamin K3 analogues for Alzheimer's disease
Keywords: Aβ; amyloid-beta; VK; vitamin K; AD; Alzheimer's disease; IC50; half maximal inhibitory concentration; ApoE; apolipoprotein E; MD; molecular dynamics; MM-PBSA; molecular mechanics-PoissonâBoltzmann surface area; SI; supplemental information; DCFH-DA; d
Advances and applications of binding affinity prediction methods in drug discovery
Keywords: Binding affinity; Drug discovery; Virtual screening; Scoring functions; Free energy perturbation (FEP); Linear interaction energy (LIE); MM-PBSA; MM-GBSA; BEAR
Application of a post-docking procedure based on MM-PBSA and MM-GBSA on single and multiple protein conformations
Keywords: Virtual screening; Post-docking refinement; MM-PBSA; MM-GBSA; Enrichment factor; Drug design
Binding of single walled carbon nanotube to WT and mutant HIV-1 proteases: Analysis of flap dynamics and binding mechanism
Keywords: Single walled carbon nanotube (SWCNT); Molecular dynamics; Binding energy; MM-PBSA; HIV-1 protease inhibitor; Flap dynamics
Exploration of the binding of benzimidazole-biphenyl derivatives to hemoglobin using docking and molecular dynamics simulation
Keywords: Hemoglobin; Benzimidazole-biphenyl derivatives; Erythrocyte; Molecular dynamics; Molecular docking; MM-PBSA
Brazilian propolis-derived components inhibit TNF-α-mediated downregulation of adiponectin expression via different mechanisms in 3T3-L1 adipocytes
Keywords: aP2; adipocyte fatty acid-binding protein 4; EMM; molecular mechanics energy; FBS; fetal bovine serum; JNK; c-Jun-NH2-terminal kinase; MAPK; mitogen-activated protein kinase; MKK; mitogen-activated protein kinase kinase; MM-PBSA; molecular mechanics Poiss
Some insights into mechanism for binding and drug resistance of wild type and I50V V82A and I84V mutations in HIV-1 protease with GRL-98065 inhibitor from molecular dynamic simulations
Keywords: Molecular dynamics simulation; MM-PBSA; HIV-1 protease; Drug resistance;
NMR spectroscopy and computational analysis of interaction between Serratia marcescens chitinase B and a dipeptide derived from natural-product cyclopentapeptide chitinase inhibitor argifin
Keywords: UHBHXSDKGLPPGO-HTDHLNIYSA-M; NXHZAKRRBAPHDQ-HOTGVXAUSA-N; GlcNAc; N-acetyl-d-glucosamine; MD; molecular dynamics; MM-PBSA; molecular mechanics Poisson-Boltzmann surface area; TRNOE; transferred nuclear Overhauser effect; Binding free energy; Chitinase;
Design of novel α7-subtype-preferring nicotinic acetylcholine receptor agonists: Application of docking and MM-PBSA computational approaches, synthetic and pharmacological studies
Keywords: MM-PBSA; Neuronal nicotinic acetylcholine receptors; α7 Selective nicotinic agonists; Binding affinity
Molecular insight into the interaction mechanisms of inhibitors BEC and BEG with HIV-1 protease by using MM-PBSA method and molecular dynamics simulation
Keywords: Molecular dynamics; MM-PBSA; HIV-1 protease; BEC; BEG;
Molecular dynamics simulations of the amyloid-beta binding alcohol dehydrogenase (ABAD) enzyme
Keywords: ABAD; AG18051 inhibitor; MM-PBSA; Molecular dynamics
Computational analysis of the binding affinities of the natural-product cyclopentapeptides argifin and argadin to chitinase B from Serratia marcescens
Keywords: Binding free energy; Drug design; Molecular dynamics; MM-PBSA
Prediction of binding for a kind of non-peptic HCV NS3 serine protease inhibitors from plants by molecular docking and MM-PBSA method
Keywords: MM-PBSA; Molecular dynamics; Docking; Polyphenol; Inhibitor; HCV NS3 protease
Predicting the binding properties of cibacron blue F3GA in affinity separation systems
Keywords: Cibacron blue F3GA; Quinone reductase; HSA; Molecular dynamics; Affinity; AMBER; MM-PBSA; Electrostatic surface map
Why does β-secretase zymogen possess catalytic activity? Molecular modeling and molecular dynamics simulation studies
Keywords: Homolgy modeling; Steered MD; MM-PBSA; Free energy; Drug design
Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors
Keywords: Drug design; MM-PBSA; Virtual screening; Aldose reductase
Accuracy of the numerical solution of the Poisson-Boltzmann equation
Keywords: Poisson-Boltzmann; Free binding energy; MM-PBSA; Alanine scanning mutagenesis; Mutagenesis; Electrostatic solvation; DelPhi; Finite difference method;