Yan Haiyan, Zou Chuncai
School of Pharmacy, Wannan Medical College, Wuhu 241002, China.
Nan Fang Yi Ke Da Xue Xue Bao. 2021 Jan 30;41(1):20-30. doi: 10.12122/j.issn.1673-4254.2021.01.03.
To explore the potential targets, signal pathways and biological functions that mediate the effect of capsule in improving clinical cure rate of COVID-19 in light of network pharmacology and molecular docking technology.
TCMSP, Target, Prediction, CooLGeN, GeneCards, DAVID and other databases were searched for the active components and their target proteins from 13 herbs including Forsythia, Honeysuckle and roasted Ephedra used in capsule. The common target proteins, signal pathways and biological functions shared by these components and the clinical manifestations of COVID-19 (fever, cough, and fatigue) were identified to construct the network consisting of the component drugs in Lianhua Qingwen capsule, the active ingredients of, their targets of action, and the biological functions involved using Gephi software.
A total 160 active components including MOL000522, and MOL003283, MOL003365, MOL003006, MOL003014 in 13 component drugs in Lianhua Qingwen capsule produced therapeutic effects against COVID-19 through 57 target proteins including MAPK1, IL6, HSP90AA1, TNF, and CCL2, involving 35 signaling pathways including NOD-like receptor signaling pathway and Toll-like receptor signaling pathway. The results of molecular docking showed that 83 chemical components had total scores no less than 5.0 for docking with 12 target proteins (including MAPK1, IL6, and HSP90AA1) with high binding activities to form stable conformations. The binding of MOL000522, MOL004989, and MOL003330 with MAPK1; MOL001495 and MOL001494 with NLRP3; MOL004908, MOL004863 and MOL004806 with HSP90AA1; MOL001749 with TLR9; and MOL001495 with AKT1 all had total scores exceeding 9.0.
capsule contains multiple effective ingredients to improve clinical cure rate of COVID-19, and its therapeutic effect is mediated by multiple protein targets, signal pathways and biological functions.
运用网络药理学和分子对接技术，探索连花清瘟胶囊提高新型冠状病毒肺炎（COVID-19）临床治愈率的潜在靶点、信号通路及生物学功能。
通过中药系统药理学数据库与分析平台（TCMSP）、Target、Prediction、CooLGeN、GeneCards、DAVID等数据库，检索连花清瘟胶囊中连翘、金银花、炙麻黄等1３味中药的活性成分及其靶蛋白。确定这些成分与COVID-19临床表现（发热、咳嗽、乏力）共有的靶蛋白、信号通路及生物学功能，使用Gephi软件构建由连花清瘟胶囊中的组方药物、活性成分、作用靶点及涉及的生物学功能组成的网络。
连花清瘟胶囊13味组方药物中的160个活性成分（如MOL000522、MOL003283、MOL003365、MOL003006、MOL003014等）通过57个靶蛋白（如MAPK1、IL6、HSP90AA1、TNF、CCL2等）发挥抗COVID-19的治疗作用，涉及35条信号通路（如NOD样受体信号通路、Toll样受体信号通路等）。分子对接结果显示，83个化学成分与12个靶蛋白（包括MAPK1、IL6、HSP90AA1等）对接的总分不低于5.0，结合活性高，可形成稳定构象。其中，MOL000522、MOL004989、MOL003330与MAPK1；MOL001495、MOL001494与NLRP3；MOL004908、MOL004863、MOL004806与HSP90AA1；MOL001749与TLR9；MOL001495与AKT1的对接总分均超过9.0。
连花清瘟胶囊含有多种有效成分提高COVID-19临床治愈率，其治疗作用由多个蛋白靶点、信号通路及生物学功能介导。
