基于分子对接技术筛选中药“新冠2号”干预新型冠状病毒肺炎活性成分  

Screening Active Ingredients of COVID-2 Intervention in COVID-19 Based on Molecular Docking Technology

作　　者：宗毅 彭家艳 张琨 赵可惠 张传涛[2] 龙坤兰 陈骏[2] 周秀娟 高培阳[2] 范刚[3] Zong Yi;Peng Jiayan;Zhang Kun;Zhao Kehui;Zhang Chuantao;Long Kunlan;Chen Jun;Zhou Xiujuan;Gao Peiyang;Fan Gang(School of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu,611137,China;Hospital of Chengdu University of Traditional Chinese Medicine,Chengdu,610075,China;School of Ethnic Medicine,Chengdu University of Traditional Chinese Medicine,Chengdu,611137,China)

机构地区：[1]成都中医药大学药学院,四川成都611137 [2]成都中医药大学附属医院,四川成都610075 [3]成都中医药大学民族医药学院,四川成都611137

出　　处：《成都中医药大学学报》2022年第4期6-12,共7页Journal of Chengdu University of Traditional Chinese Medicine

基　　金：四川省中医药管理局科研应急专项项目(2020yj019);四川省科技厅重点研发项目(2021YFS0410)。

摘　　要：目的:通过分子对接技术,筛选“新冠2号”中干预新型冠状病毒肺炎(Corona Virus Disease 2019,COVID-19)核心药物及其活性成分。方法:根据处方中药组分,通过ETCM、TCMID、TCMSP数据库收集“新冠2号”所有中药化学小分子;结合相关文献选取SARS-CoV-23L水解酶(Mpro)和组织蛋白酶L(Cathepsin L,CTSL)两种蛋白酶作为靶蛋白,将处理后小分子作为配体与两种处理过的靶蛋白进行分子对接筛选。结果:归纳“新冠2号”所含小分子,收集化合物共1720个,其中连翘酯苷F、厚朴苷B、1,2,3,4,6-五-O-没食子酰-β-d-葡萄糖等13个小分子与靶蛋白有较好亲和力,可能为干预新冠肺炎的活性成分。结论:从“新冠2号”处方中筛选出连翘中连翘酯苷F、半夏中1,2,3,4,6-五-O-没食子酰-β-d-葡萄糖、厚朴中厚朴苷B等13个小分子能与新型冠状病毒靶点结合,符合中医药“多成分-多靶点”学说,为寻找Mpro、CTSL抑制剂分子提供参考。Objective:To screen core drugs and their active ingredients for COVID-19 intervention in Novel Corona virus 2 by molecular docking technology.Methods:According to the prescribed TCM components,all chemical small molecules of“Corona virus 2”were collected by ETCM,TCMID and TCMSP databases;two proteases SARS-CoV-23L hydrolase(Mpro and CTSL)were selected as binding sites,and the treated small molecules as ligands and two binding sites for molecular docking screening.Results:A total of 1720 compounds were collected.Thirteen small molecules,such as Forsythione F,Magnolitin B,1,2,3,4,6-penta-o-gallyl-β-d-glucose,showed good affinity with target proteins.Conclusion:A number of components in the novel“Corona virus 2”prescription have been screened out to bind to novel corona virus targets,which is in line with the multi-component and multi-target theory of TCM,in order to search for Mpro and CTSL inhibitor molecules providing reference.

关 键 词：新型冠状病毒肺炎 新冠2号 分子对接 SARS-CoV-23L水解酶 组织蛋白酶L 活性成分 

分 类 号：R373.1[医药卫生—病原生物学] R285[医药卫生—基础医学]