Reveal the Potential Molecular Mechanisms of Simiao Pills in the Treatment of Hyperuricemic Nephropathy Based on Network Pharmacology with Molecular Docking

Abstract Objective. A network pharmacology integrated molecular docking strategy was used to predict the underlying molecular mechanism of Simiao pills (SMP) in the treatment of hyperuricemic nephropathy (HN). Methods. The active compounds and targets of SMP were screened by TCMSP database. Then, the disease databases such as CTD, DisGeNET, DrugBank, GeneCards, OMIM, TTD and PharmGKB were searched to determine the targets related to HN. STRING and Cytoscape software were applied to analysis and construct PPI network. R software was used to screen common targets, find the core targets of SMP in the treatment of HN, and perform Gene Ontology (GO) and the Kyoto Encyclopedia of Genes and Genomes (KEGG) analysis on the core targets, to clarify the core targets and mechanism of action of SMP in the treatment of HN. Finally, active compounds and core targets were selected for molecular docking verification by AutoDock Vina and Pymol software. Results. In this study, 65 related active compounds of SMP, 203 drug-related targets and 91 common targets of SMP and HN were screened. The network suggests that baicalein, kaempferol, quercetin, wogonin, beta-sitosterol and rutaecarpine may be the effective compounds of SMP in the treatment of HN. GO and KEGG pathway enrichment analyses identified the mechanism. Molecular docking revealed that the active compounds in SMP showed strong affinity towards the core protein receptors.Conclusions. SMP has a synergistic mechanism of multi-molecules, multi-targets and multi-pathways in the treatment of HN, which provides a theoretical basis for further exploring the molecular mechanism of SMP in the treatment of HN.