„docking“
Suchergebnisse
7.903 Treffer
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Targeting Lung Cancer: Synthesis, Characterization, Enzyme Inhibition, and Antiproliferative Activity of 1 H ‐Benzo (f) chromen‐1‐One‐Thiosemicarbazones Supported by Molecular Docking
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High-throughput investigation of cyclin docking interactions reveals the complexity of motif binding determinants
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Prediction of enzyme inhibition (IC50) using a combination of protein–ligand docking and semiempirical quantum mechanics
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Antibacterial evaluation and molecular docking studies of azole modified curcumin metal complexes with toxicological and in silico analysis
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Determination of bioactive profile of Polygala vulgaris L. by GC-MS and molecular docking
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Claisen–Schmidt synthesis of azo-chalcone catalyzed by a zinc-based metal–organic framework: structural characterization, density functional theory calculations, and molecular docking studies
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In Silico discovery of novel androgen receptor inhibitors for prostate cancer therapy using virtual screening, molecular docking, and molecular dynamics simulations
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DFT Study, Molecular Docking, and Dynamics Simulation of Hydrazone-Based Compound
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Microwave-Assisted Synthesis of Azo-Chalcone Using Porous MOF Catalysts: Insights from DFT and Molecular Docking
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Elucidating the Binding Mechanism of Kojic Acid with Human Hemoglobin by Molecular Docking and Multi-Spectroscopic Techniques
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Surface chemistry-mediated porewater fluctuations boost CO2 docking in calcium silicate hydrates
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Combined experimental and computational investigation of vildagliptin: spectroscopy, electronic structure, MD and Docking to EGFR, VEGFR2, and HER2 anticancer targets
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Antimicrobial Screening and Molecular Docking Simulation of 2-Aminopyrimidin-1-Ium 4-Nitrobenzenesulfonate as a New Proton Transfer Compound
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Protein Structure Prediction
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Exploring Indole‐1,3,4‐Thiadiazole Schiff Base Derivatives as Anticancer Agents: Design, Synthesis, In Vitro and In Silico Evaluation
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Advanced investigation of the adsorption process of geosmin molecules on polar bear and camel olfactory receptors: statistical physics treatment, in-depth DFT-modeling, and docking analysis
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Synthesis of piperazine-based benzimidazole derivatives as potent urease inhibitors and molecular docking studies
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Identification of new dasatinib analogues targeting mutated BCR-ABL1: virtual screening, molecular docking, and dynamics simulations studies
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Investigating the antibacterial potency of Schiff base derivatives as potential agents for urinary tract infection: DFT, solvation, molecular docking and pharmacokinetic studies
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Mechanism of action of aloperine in the treatment of pulmonary arterial hypertension based on network pharmacology and molecular docking methods