Ebselen 样抑制剂对 SARS - CoV - 2 主要蛋白酶共价抑制机制中 Se - S 键形成的计算研究.
关键词: DFT SARS-CoV-2 main protease Se–S covalent bond inhibition mechanism potential energy surface
Mesh : Antiviral Agents / pharmacology therapeutic use Binding Sites / drug effects COVID-19 / virology Catalytic Domain / drug effects Coronavirus 3C Proteases / antagonists & inhibitors metabolism Drug Design Humans Isoindoles / chemistry pharmacology therapeutic use Molecular Docking Simulation Molecular Dynamics Simulation Organoselenium Compounds / chemistry pharmacology therapeutic use Protease Inhibitors / chemistry pharmacology therapeutic use SARS-CoV-2 / drug effects metabolism COVID-19 Drug Treatment
来 源:
DOI:10.3390/ijms22189792
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