摘要
借助数据库对催汤颗粒主要化学成分和潜在靶点进行整理,获取化合物靶点相互作用(PPI)图,对核心靶点展开分析;运用分子对接技术虚拟筛选与病毒结合力较强的活性成分,预测可能的结合位点.筛选获得催汤颗粒化合物120个,涉及479个核心靶点,与冠状病毒靶点(351个)交叉60个.催汤颗粒主要对细胞表面信号转导、分子功能、磷酸化和转录等生物学过程起调节作用,KEGG通路主要涉及缺氧诱导因子1信号通路、病毒感染通路和TNF信号通路等.分子对接结果显示催汤颗粒中多个核心成分与SARS-CoV-23CL水解酶及ACE2的亲和作用较好.结论:催汤颗粒具有多成分,多靶点,多途径的整体调控COVID-19作用.
The main chemical components and potential targets of Cuitang granules were sorted from several databases,and the compound target interaction(PPI)diagram was obtained,and the core targets were analyzed.Use molecular docking technology to virtually screen active ingredients that have strong binding force to the virus,and predict possible binding sites.After database analysis,120 compounds of Cuitang granules were screened,involving 479 core targets,60 crossed with coronavirus disease targets(351).The analysis results show that Cuitang granules mainly regulate cell surface signal transduction,molecular functions,phosphorylation and transcription and other biological processes.The KEGG pathway mainly involves the hypoxia-inducible factor 1 signaling pathway,viral infection pathway and TNF signaling pathway etc.The results of molecular docking showed that multiple core components in Cuitang granules had better affinity with SARS-CoV-23CL hydrolase and ACE2.Conclusion:Cuitang granules have multiple components,multiple targets,and multiple pathways to regulate COVID-19-related targets as a whole.
作者
陈旅翼
刘鹏
王静
刘新桥
陆少娟
陈维武
CHEN Lvyi;LIU Peng;WANG Jing;LIU Xinqiao;LU Shaojuan;CHEN Weiwu(School of Pharmacy, South-Central University for Nationalities, Wuhan 430074, China;Tibet Qizheng Tibetan Medicine Co., Ltd.,Linzhi 860000, China)
出处
《中南民族大学学报（自然科学版）》
CAS
北大核心
2021年第3期264-270,共7页
Journal of South-Central University for Nationalities：Natural Science Edition
基金
十三五科技部重大新药创制子项目(2017BA20060007)
湖北省自然科学基金资助项目(2016CFB617)。
