摘要
目的:基于分子对接技术筛选藏药流感丸防治新型冠状病毒肺炎(COVID-19)的潜在活性成分。方法:以TCMID、TCMSP、ETCM和CNKI等数据库中收集的流感丸化学成分为配体,以RCSB PDB数据库中下载的3个COVID-19关键靶点,即血管紧张素转化酶Ⅱ(ACE2)、3Cl水解酶(Mpro)和组织蛋白酶L(CTSL)为受体,利用Schr?dinger软件进行处理和分子对接,分析命中活性成分与靶蛋白的对接模式。结果:筛选得到芦丁、1,2-二-O-没食子酰基-6-O-对香豆-β-D-葡萄糖、花青素-3-(6-O-对香豆素糖苷)、榜嘎苷A~D、槲皮素-3-O-(2"-O-没食子酰)-芦丁糖苷、没食子单宁、山柰酚-3-O-β-D-木糖-(1→3)-鼠李糖-(1→6)-[鼠李糖(1→2)]-β-D-吡喃半乳糖苷、1,3,6-三-O-没食子酰葡萄糖等11个活性成分,其中3个化合物与ACE2有较好亲和作用,7个化合物与Mpro有较好作用,4个化合物与CTSL有较好作用,亦有同一个化合物同时作用于两个不同的靶点。结论:通过分子对接筛选出11个活性成分,可能为流感丸治疗COVID-19的潜在活性成分,为阐明流感丸治疗COVID-19的药效物质基础提供参考。
Objective:To screen the potential active ingredients of Tibetan medicine Influenza Pill in preventing and treating Coronavirus Disease 2019(COVID-19)based on molecular docking technology.Method:The chemical components of Influenza Pill collected from TCMID,TCMSP,ETCM and CNKI databases were used as ligands,and three COVID-19 key targets(angiotensin converting enzymeⅡ(ACE2),3-chymotrypsin like protease(Mpro)and cathepsin L(CTSL))downloaded from RCSB PDB database were used as receptors.Molecular docking was carried out by Schr?dinger software to analyze the docking mode between active components and target proteins.Result:11 compounds were screened,including rutin,1,2-di-O-galacyl-6-O-p-coumar-β-D-glucose,Cyanidin-3-(6-O-p-coumarylglucoside),Bangga glycoside A~D,Quercetin-3-O-(2"-galloyl)-rutinoside,Eugeniin,kaempferol-3-O-β-D-xylose-(1→3)-rhamnose-(1→6)-[α-L-rhamnose-(1→2)]-β-D-galactoside and 1,3,6-trigalloyl-β-D-glucose.Among them,3 compounds had good affinity with ACE2,7 compounds had good affinity with Mpro,and 4 compounds had good affinity with CTSL.There were also some compounds can act on two different targets at the same time.Conclusion:11 active components were screened by molecular docking,which may be the potential active components of Influenza Pill in the treatment of COVID-19,providing references for clarifying the pharmacodynamic material basis of Influenza Pill treating COVID-19.
作者
张琨
彭家艳
张云森
彭芳
张艺
范刚
ZHANG Kun;PENG Jia-yan;ZHANG Yun-sen;PENG Fang;ZHANG Yi;FAN Gang(School of Ethnic Medicine,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,Sichuan)
出处
《中药与临床》
2022年第3期53-57,共5页
Pharmacy and Clinics of Chinese Materia Medica
基金
国家重点研发计划项目(2017YFC1703900)
关键词
流感丸
新型冠状病毒肺炎
分子对接
活性成分筛选
Influenza Pill
Coronavirus Disease 2019(COVID-19)
molecular docking
active ingredient screening
