基于分子对接和网络药理学探寻中、蒙药抗新型冠状病毒感染的有效成分

Network Pharmacology Prediction and Molecular Docking-Based Strategy to Discover the Effective Ingredients of Traditional Chinese Medicine and Mongolian Medicines against SARS-CoV-2 Infection

本研究旨在探索治疗新型冠状病毒感染的有效成分及潜在作用机制。通过查阅文献,寻找蒙医治疗粘疫病、中医治疗疫病的常用药材,并借助TCMSP、Batman等数据库检索所选药材的化学成分,选取OB≥30%,DL≥0.18的化学成分,再与血管紧张素转化酶Ⅱ(ACE2)进行分子对接计算,选择出结合能小于洛匹那韦的化学成分。通过Swiss Target Prediction,检索出所选化学成分的作用靶点。通过TTD、Drugbank、DisGeNET,筛选出新型冠状病毒感染不同感染阶段的疾病靶点。使用Cytoscape3.7.2软件构建“成分-靶点”网络和蛋白质-蛋白质相互作用网络,通过GO富集分析和KEGG通路分析,探究有效成分治疗新型冠状病毒感染的作用机制。分子对接和网络药理学结果显示,四氢小檗碱、半甘草异黄酮等成分与ACE2有较好的结合能力,并可通过多靶点、多通路发挥抗新冠病毒作用。黄连、甘草等14味药材可能对治疗新型冠状病毒感染有效。

This research aims at exploring the effective ingredients and potential mechanisms against SARS-CoV-2 infection.Through searching the literature,find herbs commonly used in Mongolian medicine for the treatment of sticky disease and Chinese medicine for epidemic diseases.And then search the chemical components of the selected herbs in TCMSP and Batman databases.Those with OB≥30%,DL≥0.18 are selected for molecular docking calculation with angiotensin-converting enzymeⅡ(ACE2).After that,select those with binding energy less than lopinavir.The target of action of the selected chemical composition is searched in Swiss Target Prediction databases.The disease targets for different stages of SARS-CoV-2 infection are searched by TTD,Drugbank,and DisGeNET databases.The Cytoscape3.7.2 software is used to construct a"component-target"network and a protein-protein interaction network.And the GO enrichment analysis and KEGG pathway analysis are used to investigate the mechanism of active ingredients in the treatment of SARS-CoV-2 infection.The results of Molecular docking and network pharmacology showed that(R)-Canadine,Semilicoisoflavone B,etc.have a good binding ability with ACE2 and can exert anti-SARS-CoV-2 through multiple targets and pathways.Fourteen medicinal herbs such as Coptis chinensis and licorice may be effective in treating SARS-CoV-2 infection.