Exploration of Mechanism of San'ao Yulong Mixture in Treating Cough After COVID-19 Infection Based on Network Pharmacology and Molecular Docking Technology
Abstract: Objective: To explore the mechanism of San'ao Yulong Mixture in treating cough in patients with Coronavirus Disease 2019 (COVID-19) through network pharmacology and molecular docking technology. Methods: Potential active components and their targets of San'ao Yulong Mixture were searched based on the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). The intersection of these targets with COVID-19-related cough disease targets from GeneCards, Online Mendelian Inheritance in Man (OMIM), PharmGkb, Therapeutic Target Database (TTD), and DrugBank databases was obtained to identify key targets of San'ao Yulong Mixture for treating COVID-19-related cough. Biological enrichment analysis was performed on these key targets. The protein-protein interaction (PPI) network and topological analysis of the key targets were conducted via the STRING platform and R software to obtain therapeutic core targets. The corresponding compounds of the core targets were validated through molecular docking technology. Results:A total of 146 key targets of San'ao Yulong Mixture for treating COVID-19-related cough were obtained. After constructing the PPI network and performing topological analysis,15 core targets were ultimately identified. Biological enrichment analysis suggested that the key targets were mainly enriched in lipid and atherosclerosis and advanced glycosylation end product-receptor signaling pathways. Molecular docking results indicated that among the core targets, STAT3, TP53, EGFR, and IL6 could form stable conformations with the corresponding compounds licochalcone a, quercetin, quercetin, and luteolin, respectively. Conclusion:The main active components of San'ao Yulong Mixture,such as quercetin,luteolin,and kaempferol, can exert antiviral effects through lipid metabolism-related signaling pathways and improve respiratory symptoms such as cough in COVID-19 patients.