The Discussion of Material Basis and Mechanism of Action of Qingre Huashi Kangdu Prescription on the Treatment of COVID-19 Based on Network Pharmacology and Molecular Docking

ABSTRACT

Objective: To explore the material basis of potential effect and possible molecular mechanisms of Qingre huashi kangdu prescription proposed by Chinese medicine master Wu Bing-cai on the treatment of Corona Virus Disease 2019(COVID-19), and to provide reference for the treatment and scientific research of COVID-19 in traditional Chinese medicine. Method(s) TCMSP, Batman and other databases were used to search chemical components and action targets in traditional Chinese medicines of Qingre huashi kangdu prescription.The disease targets of COVID-19 were screened out by GeneCards, OMIM, GEO databases.Cytoscape software was used to construct the "drugs-components-targets-diseases" network and the interaction relationship between potential targets.Metascape enrichment analysis was used to predict the core modules and mechanism of action, and ACE2 was docking with the main components. Result(s) 202 kinds of chemical components and 301 drug targets in the Qingre huashi kangdu prescription were excavated, there were 360 COVID-19 related disease targets, and 64 intersections of the two.Nine main chemical components were found in the formula, and the key targets involved PTGS2, NOS2, PPARG, MAPK14, NOS3, RELA, etc.Three core modules were predicted, and the core terms mainly included infectious diseases, immune diseases and pathways, immune and inflammatory pathways.A total of 196 items were obtained by GO enrichment analysis, which mainly involved cytokine-mediated signaling pathway, response to oxidative stress, apoptosis signaling pathway, regulation of protein localization establishment, reactive oxygen metabolism, 147 signaling pathways were screened out by KEGG pathway enrichment, including AGE-RAGE signaling pathway in diabetes complications, toxoplasmosis, apoptosis, MAPK signaling pathway, amoebiasis, HIF-1 signaling pathway and RIG-I-like signaling pathway.Molecular docking showed that luteolin, quercetin, baicalein, kaempferol, robinin, wogonin and naringenin had good binding abilities with ACE2, and the combination of quercetin, baicalein and kaempferol with ACE2 was more stable. Conclusion(s) Qingre huashi kangdu prescription treats COVID-19 through multi-components, multi-targets and multi-pathways. Copyright © 2021, Central Station of Chinese Medicinal Materials Information, National Medical Products Administration. All right reserved.