摘要
目的:通过网络药理学研究化湿败毒方抗COVID-19的潜在作用机理并辅以分子对接验证。方法:基于TCMSP、GeneCard、String等数据库以及Cytoscape、AutoDockVina等软件,构建网络关系,通过分子对接计算活性成分与靶点蛋白的结合能力,进行生物功能富集分析。结果:与3CL水解酶(3CLpro)和血管紧张素转换酶2(ACE2)受体强亲和力的成分有槲皮素、黄芩素、黄芪甲苷、汉黄芩素等成分;筛选得到的25个活性成分与IL-6、IL-1β、NOS2、CCL2等靶点都有较强的亲和力。生物功能富集分析主要聚焦于Th17、Th1和Th2细胞分化、NF-κB、MAPK、TNF、IL-17等信号通路。结论:化湿败毒方活性成分可抑制SARS-CoV-2病毒的侵染与复制,调节RAS系统平衡、3抑制过激的免疫炎症反应,阻止炎症风暴出现来抗COVID-19。
Objective Use network pharmacology to explore the anti-COVID-19 mechanism of Huashi Baidu(HSBD)Recipe,supplemented by molecular docking verification.MethodsThorugh databases such as TCMSP,GeneCard,String,and software such as Cytoscape,AutoDockVina,network relationships was established,and the binding ability of active ingredients and targets is calculated through molecular docking,and biological function enrichment analysis was conducted.Result The ingredients in HSBD Recipe that had strong affinity with SARS-CoV-23CL hydrolase(3CLpro)and angiotensin converting enzyme 2(ACE2)receptors include Quercetin,Baicalein,AstragalosideIV,Wogonin and other ingredients;25 active ingredients which obtained by screening had strong affinity with targets such as IL6,IL1B,NOS2 and CCL2.The biological function enrichment analysis mainly focused on Th17,Th1 and Th2 cell differentiation,NF-κB,MAPK,TNF,IL-17signaling pathway,etc.ConclusionThe active ingredients of HSBD Recipe may inhibit the infection and replication of SARS-CoV-2 virus,regulate RAS system's balance,inhibit excessive immune inflammatory response,and prevent inflammatory storm from appearing to fight COVID-19.
作者
宋红新
王汉
马旭冉
王敦方
王彦礼
邹迪新
苗金雪
杨伟鹏
SONG Hong-xin;WANG Han;MA Xu-ran;WANG Dun-fang;WANG Yan-li;ZOU Di-xin;MIAO Jin-xue;YANG Wei-peng(Institute of Chinese MateriaMedica , China Academy of Chinese Medical Sciences,Beijing 100700 , China;Changchun University of Traditional Chinese Medicine, Changchun 130117, China;Heilongjiang University of Traditional Chinese Medicine, Harbin 150040 , China)
出处
《海南医学院学报》
CAS
2020年第23期1761-1769,共9页
Journal of Hainan Medical University
基金
国家自然科学基金资助项目(81273662、81473592)。
作者简介
宋红新,女,山东菏泽人,硕士研究生在读,电话18811022240,E-mailsonghongxinzz@163.com;通讯作者:杨伟鹏,研究员/博士生导师,电话86-10-64093014,E-mailhrbywp@sina.com。
