In Silico Screening of Potential Chinese Herbal Medicine Against COVID-19 by Targeting SARS-CoV-2 3CLpro and Angiotensin Converting Enzyme Ⅱ Using Molecular Docking

作     者：GAO Liang-qin XU Jing CHEN Shao-dong GAO Liang-qin;XU Jing;CHEN Shao-dong

作者机构：Department of Traditional Chinese MedicineXiamen University HospitalXiamen UniversityXiamenFujian Provinee(361005)China College of Ocean and Earth SciencesXiamen UniversityXiamenFujian Provinee(361102)China Department of Traditional Chinese MedicineSchool of MedicineXiamen UniversityXiamenFujian Provinee(361002)China 

出 版 物：《Chinese Journal of Integrative Medicine》 (中国结合医学杂志（英文版）)

年 卷 期：2020年第26卷第7期

页      面：527-532页

核心收录：

学科分类：100506[医学-中医内科学] 1006[医学-中西医结合] 1005[医学-中医学] 100602[医学-中西医结合临床] 10[医学] 

基　　金：Supported by the Fundamental Research Funds for the Central Central University Scientific Research Project on Prevention and Treatment Emergency in Novel Coronavirus(No.20720200034) 

主　　题：molecular docking COVID-19 SARS-CoV-23CL hydrolytic enzyme angiotensin converting enzymeⅡ Chinese medicine 

摘      要：Objective:To seek potential Chinese herbal medicine(CHM)for the treatment of coronavirus disease 2019(COVID-19)through the molecular docking of the medicine with SARS-CoV-23 CL hydrolytic enzyme and the angiotensin converting enzymeⅡ(ACE2)as receptors,using computer virtual screening technique,so as to provide a basis for combination ***:The molecular docking of CHM with the SARS-Cov-23 CL hydrolase and the ACE2 converting enzyme,which were taken as the targets,was achieved by the Autodock Vina *** CHM monomers acting on 3 CLpro and ACE2 receptors were retrieved from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform,the active ingredients were selected,and the key CHMs and compounds were *** on the perspective of network pharmacology,the chemical-target network was constructed,and the functional enrichment analysis of gene ontology and the pathway enrichment analysis of Kyoto encyclopedia of genes and genomes were carried out by DAVID to speculate about the mechanism of action of the core drug ***:There are6 small molecule compounds that have the optimal binding energy with the two target *** 238 potential anti-COVID-19 herbs screened in total,16 kinds of CHM containing the most active ingredients,and5 candidate anti-COVID-19 herbs that had been used in high frequency,as well as a core drug pair,namely,Forsythiae Fructus-Lonicerae Japonicae Flos were ***:The core drug pair of Forsythiae Fructus-Lonicerae Japonicae Flos containing multiple components and targets is easy to combine with 3 CLpro and ACE2,and exerts an anti-COVID-19 pneumonia effect through multi-component and multi-target,and plays the role of anti-COVID-19 pneumonia in multi-pathway.