OBJECTIVE

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.

METHODS

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.

RESULTS

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.

CONCLUSIONS

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.