期刊论文

The Potential Molecular Mechanism of Active Compounds Binding SARS-CoV-2 Specific Target Proteins in Huaqing Granules Treat COVID-19 Based on Network Pharmacology and High-Throughput Molecular Docking Fellowship

中文

世界科学技术-中医药现代化

1674-3849

2020

22

03

622-631

10.11842/wst.20200317010

国家自然科学基金委员会项目（81973670）：基于外泌体在上皮细胞与巨噬细胞的“通讯”作用研究麻杏石甘汤对流感病毒性肺损伤的调控机制，负责人：李玲；

本校为第一机构

目的 运用网络药理学及高通量分子对接技术,筛选金花清感颗粒中与人类新型冠状病毒3CL水解酶及ACE2受体蛋白结合活性较好的有效化合物,并对其干预COVID-19的机制进行预测.方法 本研究利用TCMSP数据库及高通量分子对接技术筛选金花清感颗粒中与人类新型冠状病毒3CL水解酶及ACE2受体对接活性较高的的活性化合物,并获取其对应靶标,利用STRING数据库进行靶标的蛋白网络互作,运用数据包进行京都基因与基因组百科全书(KEGG)通路富集分析,预测其作用机制.结果 金花清感颗粒共筛选有效活性化合物276种,涉及靶标基因325个.“药物-活性化合物-靶标”网络图中筛选出关键化合物11个,高通量分子对接筛选得到与...

Objective To screen Jinhua Qinggan Granule SARS-CoV-2 by network pharmacology and high throughput molecular docking technique 3CL effective compounds with better binding activity of hydrolase and ACE2 receptor proteins and predict the mechanism of their intervention COVID-19.Methods The TCMSP database and high throughput molecular docking technique were used to screen the SARS-CoV-2 in Jinhua Qinggan granule.3CL hydrolase and active compounds with high docking activity of ACE2 receptors,and obtain their corresponding targets,using STRING database for protein network interaction,using Thereare ...