Keywords: شبیه سازی داکت; Benproperine; Human serum albumin; Docking simulation; Spectrofluorimetry; Isothermal titration calorimetry;
مقالات ISI شبیه سازی داکت (ترجمه نشده)
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Keywords: شبیه سازی داکت; Astaxanthin; Pancreatic lipase; Inhibitory effect; Kinetics; Molecular interaction; Docking simulation; HFFD; High-fat-high-fructose diet; p-NPG; 4-nitrophenyl butyrate; PNP; p-nitrophenol; MOPS; 3-(N-morpholino) propane sulphonic acid; DMSO; dimethylsulf
Keywords: شبیه سازی داکت; s-Triazine; Antimicrobial agents; Docking simulation; Quinazolinone; Hybrids;
Keywords: شبیه سازی داکت; Microtubule corkscrewing; Single-headed kinesin; Defocus imaging; TIRFM; Docking simulation; TAMRA-EDA-GTP; MT; microtubule; ATP; adenosine-tri-phosphate; PSF; point spread function; iTIRFM; isotropic total internal reflection fluorescence microscope;
Keywords: شبیه سازی داکت; Prenyl chain elongating enzyme; Geranylgeranyl diphosphate synthase; Substrate specificity; Isopentenyl diphosphate analogs; Docking simulation;
Keywords: شبیه سازی داکت; Sphingomonas; Alginate-binding protein; EfeO; X-ray crystallography; Docking simulation;
Keywords: شبیه سازی داکت; Skin penetration; Transdermal; Docking simulation; Hydromorphone; Opioid
Keywords: شبیه سازی داکت; Antituberculosis drugs; Carbothioamide compounds; Chemoinformatics; Docking simulation; Ethionamide; Prothionamide; Tyrosinase inhibitors;
Keywords: شبیه سازی داکت; Histone deacetylases (HDAC); Antiproliferative activity; Hydroxamate; 2-Aminobenzamide; Trifluoromethyl ketone; Docking simulation;
Keywords: شبیه سازی داکت; Histone deacetylases; Antiproliferative activity; Cancer cell; 2-Aminobenzamide; Hydroxamate; Docking simulation;
Keywords: شبیه سازی داکت; ABR; auditory brainstem response; BMP; bone morphogenetic protein; BMPR; bone morphogenetic protein receptor; CT; computed tomography; DIP; distal interphalangeal; DPOAE; distortion product otoacoutic emission; HSPG; heparan-sulfate proteoglycan; PIP; pro
Stereoselective interactions of lactic acid enantiomers with HSA: Spectroscopy and docking application
Keywords: شبیه سازی داکت; Lactic acid isomers; Human serum albumin; Fluorescence spectroscopy; Circular dichroism; Docking simulation;
Design, synthesis, and biological evaluation of pyrazole derivatives containing acetamide bond as potential BRAFV600E inhibitors
Keywords: شبیه سازی داکت; BRAFV600E; Inhibitors; Docking simulation; 3D-QSAR; Bioassays;
Effects of osmolytes on the refolding of recombinant Pelodiscus sinensis brain-type creatine kinase
Keywords: شبیه سازی داکت; P-CKB; brain type of creatine kinase from Pelodiscus sinensis; ANS; 1-anilinonaphthalene-8-sulfonate; ATP; adenosine triphosphate; SDS-PAGE; sodium dodecyl sulfate-polyacrylamide gel electrophoresis; Pelodiscus sinensis; Creatine kinase; Urea; Osmolytes;
Isorenieratene interaction with human serum albumin: Multi-spectroscopic analyses and docking simulation
Keywords: شبیه سازی داکت; Isorenieratene; Human serum albumin; Fluorescence spectroscopy; Fourier transform infrared spectroscopy; Surface-enhanced Raman scattering; Docking simulation;
Evaluation of butyrylcholinesterase inhibitory activity by chlorogenic acids and coffee extracts assed in ITC and docking simulation models
Keywords: شبیه سازی داکت; Butyrylcholinesterase; Coffee; Chlorogenic acids; Hydroxycinnamic acids; ITC; Docking simulation;
Synthesis, crystal structure, spectroscopic characterization, docking simulation and density functional studies of 1-(3,4-dimethoxyphenyl) -3-(4-flurophenyl)-propan-1-one
Keywords: شبیه سازی داکت; Chalcone; Crystal structure; IR-Raman spectra; DFT; Docking simulation;
Filamenting temperature-sensitive mutant Z inhibitors from Glycyrrhiza glabra and their inhibitory mode of action
Keywords: شبیه سازی داکت; FtsZ inhibitor; Glycyrrhiza glabra; Antibacterials; Docking simulation;
Synthesis and evaluation of phenylisoserine derivatives for the SARS-CoV 3CL protease inhibitor
Keywords: شبیه سازی داکت; SARS CoV; SARS 3CL protease; Phenylisoserine derivative; Docking simulation; Cinnamoyl;
Differential tissue regulation of peroxisome proliferator-activated receptor α (PPARα) and cannabinoid receptor 1 (CB1) gene transcription pathways by diethylene glycol dibenzoate (DEGB): preliminary observations in a seabream (Sparus aurata) in vivo mo
Keywords: شبیه سازی داکت; Endocrine disruption; Sea bream; Diethylene glycol dibenzoate; Docking simulation; Gene transcription; Metabolic disruption;
Computational study of the competitive binding of valproic acid glucuronide and carbapenem antibiotics to acylpeptide hydrolase
Keywords: شبیه سازی داکت; Homology modeling; Docking simulation; Fragment molecular orbital calculation; Valproic acid; Carbapenem; Drug-drug interaction;
Synthesis and characterization of novel, conjugated, fluorescent DNJ derivatives for α-glucosidase recognition
Keywords: شبیه سازی داکت; Inhibitor; α-Glucosidase; DNJ-fluorescent conjugate; Docking simulation; IC50;
Fumigaclavine C exhibits anti-inflammatory effects by suppressing high mobility group box protein 1 relocation and release
Keywords: شبیه سازی داکت; Fumigaclavine C (PubChem CID: 70678782); Glycyrrhizin (PubChem CID: 45358130); Lipopolysaccharide (PubChem CID: 53481794); Wortmannin (PubChem CID: 44268579); Fumigaclavine C; High mobility group box protein 1; Hepatic inflammation; Docking simulation; Pr
Multifaceted properties of 1,4-dimethylcarbazoles: Focus on trimethoxybenzamide and trimethoxyphenylurea derivatives as novel human topoisomerase II inhibitors
Keywords: شبیه سازی داکت; Human topoisomerases I/II; Antitumor; Docking simulation; Thermal stability; Large unilamellar vesicles;
A docking model of dapsone bound to HLA-B*13:01 explains the risk of dapsone hypersensitivity syndrome
Keywords: شبیه سازی داکت; 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;
Rational design, synthesis and in vitro evaluation of allylidene hydrazinecarboximidamide derivatives as BACE-1 inhibitors
Keywords: شبیه سازی داکت; Alzheimer’s disease; BACE-1; Allylidene hydrazinecarboximidamide; Docking simulation
Comparative analysis the binding affinity of mycophenolic sodium and meprednisone with human serum albumin: Insight by NMR relaxation data and docking simulation
Keywords: شبیه سازی داکت; Nuclear magnetic resonance; Docking simulation; Mycophenolic sodium; Meprednisone; Human serum albuminURLRVFKILXHZGS-UHFFFAOYSA-N; USMHTZVNJRKZPF-PZXGYEKQSA-N
Coumarin sulfonamides derivatives as potent and selective COX-2 inhibitors with efficacy in suppressing cancer proliferation and metastasis
Keywords: شبیه سازی داکت; Coumarin; Sulfonamides; COX-2 inhibitor; Anticancer; Docking simulation
Design, synthesis and biological evaluation of novel benzo-α-pyrone containing piperazine derivatives as potential BRAFV600E inhibitors
Keywords: شبیه سازی داکت; Melanoma; BRAFV600E; Virtual screening; Benzo-α-pyrone; Docking simulation;
In silico prediction and in vivo analysis of antiestrogenic potential of 2-isopropylthioxanthone (2-ITX) in juvenile goldfish (Carassius auratus)
Keywords: شبیه سازی داکت; Endocrine disruption; Gene transcription; Vitellogenin; Carassius auratus; Docking simulation
Design, synthesis and in vitro evaluation studies of sulfonyl-amino-acetamides as small molecule BACE-1 inhibitors
Keywords: شبیه سازی داکت; Alzheimer’s disease; BACE-1 inhibitors; Sulfonyl-amino-acetamide; Docking simulation; FRET assay
Design and synthesis of a series of serine derivatives as small molecule inhibitors of the SARS coronavirus 3CL protease
Keywords: شبیه سازی داکت; SARS CoV; SARS 3CL protease; Serine derivative; Docking simulation; Cathepsin B; Cytotoxicity
Identification of novel scaffolds for potential anti-Helicobacter pylori agents based on the crystal structure of H. pylori 3-deoxy-d-manno-octulosonate 8-phosphate synthase (HpKDO8PS)
Keywords: شبیه سازی داکت; Structure-based virtual screening; Docking simulation; Enzyme inhibitors; X-ray crystallography; NMR spectroscopyKDO8PS, 3-deoxy-d-manno-octulosonate-8-phosphate synthase; PEP, phosphoenolpyruvate; A5P, d-arabinose-5-phosphate; HpKDO8PS, KDO8PS from Helic
In vivo and in silico analyses of estrogenic potential of bisphenol analogs in medaka (Oryzias latipes) and common carp (Cyprinus carpio)
Keywords: شبیه سازی داکت; Bisphenol analogs; Vitellogenin; Choriogenin; Estrogen receptor α; Docking simulation
Effect of hydroxysafflor yellow A on tyrosinase: Integration of inhibition kinetics with computational simulation
Keywords: شبیه سازی داکت; l-DOPA, 3,4-dihydroxyphenylalanine; HSYA, hydroxysafflor yellow A; ANS, 1-anilinonaphthalene-8-sulfonate; MD, molecular dynamicsTyrosinase; Hydroxysafflor yellow A; Inhibition kinetics; Docking simulation; Molecular dynamics
Molecular characterization, biological activity, and in silico study of 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one as a novel selective COX-2 inhibitor
Keywords: شبیه سازی داکت; Chromone; Single-crystal XRD; Prostaglandin E2; COX-2 inhibitor; Docking simulation
Structural optimization of SadA, an Fe(II)- and α-ketoglutarate-dependent dioxygenase targeting biocatalytic synthesis of N-succinyl-l-threo-3,4-dimethoxyphenylserine
Keywords: شبیه سازی داکت; DOPA; DOPS; α-KG turnover activity; Docking simulation; Biocatalyst;
Potential angiotensin I converting enzyme inhibitory peptides from gluten hydrolysate: Biochemical characterization and molecular docking study
Keywords: شبیه سازی داکت; Gluten; ACE-inhibitory peptide; Docking simulation
Effects of hydroxysafflor yellow A on ALDH1: Inhibition kinetics and molecular dynamics simulation
Keywords: شبیه سازی داکت; ALDH1, acetaldehyde dehydrogenase 1; HSYA, hydroxysafflor yellow A; ANS, 1-anilinonaphthalene-8-sulfonate; MD, molecular dynamicsALDH1; Hydroxysafflor yellow A; Inhibition kinetics; Non-competitive inhibitor; Docking simulation; Molecular dynamics
Discovery of 4-aminoquinazoline-urea derivatives as Aurora kinase inhibitors with antiproliferative activity
Keywords: شبیه سازی داکت; ZM447439; Aurora kinase; Antiproliferative activity; Cancer cell; Quinazolines; Docking simulation;
The H+/K+-ATPase inhibitory activities of Trametenolic acid B from Trametes lactinea (Berk.) Pat, and its effects on gastric cancer cells
Keywords: شبیه سازی داکت; Trametenolic acid B; H+/K+-ATPase inhibitory activity; Docking simulation; Anti-gastric cancer;
Inhibition of tyrosinase by gastrodin: An integrated kinetic-computational simulation analysis
Keywords: شبیه سازی داکت; Docking simulation; Gastrodin; Molecular dynamics; Inhibition kinetics; Tyrosinasel-DOPA, 3,4-dihydroxyphenylalanine; ns, nano-second; MD, molecular dynamics
The effect of validamycin A on tyrosinase: Inhibition kinetics and computational simulation
Keywords: شبیه سازی داکت; DOPA, 3,4-dihydroxyphenylalanine; ANS, 1-anilinonaphthalene-8-sulfonateValidamycin A; Tyrosinase; Inhibition kinetics; Molecular dynamics; Docking simulation
Effects of piperonylic acid on tyrosinase: Mixed-type inhibition kinetics and computational simulations
Keywords: شبیه سازی داکت; L-DOPA, 3,4-dihydroxyphenylalanine; ANS, 1-anilinonaphthale ne-8-sulfonateTyrosinase; Piperonylic acid; Inhibition kinetics; Docking simulation; Molecular dynamics
Effects of boldine on tyrosinase: Inhibition kinetics and computational simulation
Keywords: شبیه سازی داکت; l-DOPA, 3,4-dihydroxyphenylalanineTyrosinase; Boldine; Phenolic hydroxyl; Inhibition kinetics; Mixed-type inhibitor; Docking simulation; Molecular dynamics
3-O-sulfated glucuronide derivative as a potential anti-dengue virus agent
Keywords: شبیه سازی داکت; DENV, dengue virus; NS, non-structural; GlcA, glucuronic acid; CS, chondroitin sulfate; CSE, chondroitin sulfate E; SOS, sucrose octasulfateDengue virus; Antiviral agent; Glucuronic acid; Sulfation; Docking simulation
Effect of hesperetin on tyrosinase: Inhibition kinetics integrated computational simulation study
Keywords: شبیه سازی داکت; DOPA; 3,4-dihydroxyphenylalanine; ANS; 1-anilinonaphthalene-8-sulfonate; Tyrosinase; Inhibition kinetics; Hesperetin; Flavonoid; Docking simulation;
Kinetic, structural and molecular docking studies on the inhibition of tyrosinase induced by arabinose
Keywords: شبیه سازی داکت; DOPA; 3,4-dihydroxyphenylalanine; ANS; 1-anilinonaphthalene-8-sulfonate; MD; molecular dynamics; ns; nanosecond; Tyrosinase; Arabinose; Inhibition kinetics; Folding; Docking simulation;
Towards alpha-glucosidase folding induced by trifluoroethanol: Kinetics and computational prediction
Keywords: شبیه سازی داکت; pNPG; p-nitrophenyl α-d-glucopyranoside; pNP; 4-nitrophenol; ANS; 1-anilino-8-naphthalenesulfonate; TFE; 2,2,2-trifluoroethanol; Alpha-glucosidase; Trifluoroethanol; Unfolding; Docking simulation; Molecular dynamics;
Prediction of the mode of interaction between monoterpenes and the nitroreductase from Enterobacter cloacae by docking simulation
Keywords: شبیه سازی داکت; Enterobacter cloacae; Docking simulation; Nitroreductase; Monoterpenes; Molecular modeling