计算筛选结合良好的元动力学模拟识别潜在的 TMPRSS2 抑制剂。
关键词: MM-GBSA Molecular docking Molecular dynamics TMPRSS2 Virtual screening Well-tempered metadynamics e-pharmacophore
Mesh : Serine Endopeptidases / metabolism chemistry Molecular Dynamics Simulation Humans Antiviral Agents / pharmacology chemistry Molecular Docking Simulation Protein Binding Thermodynamics SARS-CoV-2 / drug effects Serine Proteinase Inhibitors / chemistry pharmacology
来 源:
DOI:10.1038/s41598-024-65296-7
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