Network pharmacology, docking, and molecular dynamics analysis of Sanhuang decoction in diabetic foot ulcers

This study aims to systematically and comprehensively elucidate the mechanism of action of Sanhuang decoction (SHD) in the treatment of diabetic foot ulcers (DFUs). The active ingredients and potential targets of SHD, as well as the human targets associated with DFUs, were obtained from various databases, including TCMSP, GeneCards, OMIM, PharmGKB, DrugBank, and others. STRING, Cytoscape 3.10.1, and Metascape were utilized for a series of network constructions and module analyses of common targets. Subsequently, the pivotal targets were chosen for molecular docking with the principal active constituents. A comprehensive screening of 59 active compounds and 447 targets associated with SHD was conducted, resulting in the identification of 182 intersection targets. Notably, key targets involved in this study included IL10, CCL2, IL6, IFNG, IL1B, CXCL8, IL2, CXCL10, IL1A, and TNF. It found that SHD was rich in various active ingredients that regulate the targets of DFUs. Molecular dynamics simulations indicate that β-sitosterol, stigmasterol, and 5,8,2'-trihydroxy-7-methoxyflavone bind tightly to IL2. Our study provides preliminary insights into the modulatory effects of SHD on DFUs and identifies SHD as an effective strategy for treating DFUs through multi-component and multi-target modulation of the inflammatory response. Subsequent trials will be conducted to confirm that the above findings are expected to help improve personalized treatment for patients with DFUs.