A network pharmacology based investigation on the underlying mechanism of Huqian Wan against osteoporosis

Abstract

Purpose: To investigate the underlying molecular mechanism of Huqian Wan (HQW) in the treatment of osteoporosis (OP) using a network pharmacology-based strategy. Methods: The bioactive components and their targets of HQW, as well as OP-related targets were identified using public databases, and online predictive tools. Functional enrichment analyses were performed using Metascape platform. Network construction and analysis were conducted using Cytoscape software, while molecular docking was performed to analyze molecular binding affinities using AutoDock software. Results: A database retrieval identification of HQW contained 128 active components and 482 targets, 85 of which overlapped with OP-related genes and were considered potential targets for HQW treatment of OP. Protein interaction analysis revealed five key targets, including AKT1, IL6, VEGFA, IL1B, and CASP3. Functional annotation and pathways enrichment analyses showed that the 85 targets were significantly enriched in interleukin-related signal pathways, inflammatory response, and cell proliferation. Moreover, network topology analysis showed that quercetin, kaempferol, nobiletin, tetradecanoic acid, and palmitic acid are the most important 5 active components. Sankey diagram illustrated the herb-component-target connections in osteoclast differentiation and demonstrated that PPARG was the most affected target. Molecular docking revealed the potential binding pose and affinity between PPARG and active compounds. Conclusion: This systemic characterization of the active components and molecular mechanisms of HQW's treatment of OP will drive subsequent mechanistic and clinical research, and provide a new approach to understanding the mechanism of complex traditional Chinese medicine (TCM).