Therapeutic mechanism of Xiaoqinglong decoction against COVID-19 based on network pharmacology and molecular docking technology

• Published in: Combinatorial chemistry & high throughput screening
• Main Authors: Li, Hai-Li, Zhou, Jian-Peng, Deng, Jing-Min
• Format: Journal Article
• Language: English
• Published: United Arab Emirates 01.01.2022
• Subjects: COVID-19; Xiaoqinglong decoction (XQLD); Molecular Docking; Network Pharmacology
• ISSN: 1875-5402
• DOI: 10.2174/1386207325666220228154231

A xiaoqinglong decoction (XQLD) has been proven effective in treating severe coronavirus disease 2019 (COVID-19) cases; however, the mechanism remains unclear. In the current study, we used network pharmacology and molecular docking technology to identify the effective components, potential targets, and biological pathways of XQLD against COVID-19. Public databases were searched to determine the putative targets of the active compounds of XQLD and COVID-19-related targets. STRING and Cytoscape were used to establish the protein-protein interaction network and drug component, along with the target-pathway network, respectively. The DAVID database was used to enrich the biological functions and signaling pathways. AutoDock Vina was used for the virtual docking. We identified 138 active compounds and 259 putative targets of XQLD. Biological network analysis showed that quercetin, beta-sitosterol, kaempferol, stigmasterol, and luteolin may be critical ingredients of XQLD, whereas VEGFA, IL-6, MAPK3, CASP3, STAT3, MAPK1, MAPK8, CASP8, CCL2, and FOS may be candidate drug targets. Enrichment analysis illustrated that XQLD could function by regulating viral defense, inflammatory response, immune response, and apoptosis. Molecular docking results showed a high affinity between the critical ingredients and host cell target proteins. This study uncovered the underlying pharmacological mechanism of XQLD against COVID-19. These findings lay a solid foundation for promoting the development of new drugs against severe acute respiratory syndrome coronavirus-2 infection and may contribute to the global fight against the COVID-19 pandemic.