Network pharmacology and molecular docking analysis on potential targets and mechanisms of the active monomer of Huayan Capsules in the treatment of osteosarcoma

Abstract

AbstractBackground Osteosarcoma (OS) is the most common primary bone sarcoma. OS is most likely to occur in adolescents. Based on clinical experience, Huayan Capsules (HYCA) has adjuvant therapeutic effects in OS patients. Through network pharmacology, molecular docking and cell experiments, we sought to investigate the active components, targets and mechanism of HYCA in the treatment of OS. Methods The active components and targets of HYCA were found using the TCMSP and TCMID. GeneCards, TTD, and OMIM were used to find OS-related targets. The KEGG and GO enrichment were used to study PPI. Using Auto Dock Vina, the substance was molecularly docked with proteins related to OS. Finally, cell experiments were carried out to support the above conclusions. Results It was found HYCA had 1703 targets and 239 active molecules. Between OS and HYCA, there were 220 intersection targets. The PPI network revealedTP53, AKT1were among the 25 primary targets of HYCA. GO enrichment revealed the genes were enriched in cellular reactions to hormones and other substances. KEGG enrichment revealed the genes were enriched in 196 pathways, mostly related to cancer, such as the PI3K–AKT and MAPK signaling pathways. According to molecular docking, quercetin, kaempferol, and beta-sitosterol have strong binding abilities withAKT1andTP53. Cell experiments showed beta-sitosterol could inhibit the growth and wound healing formation of OS cells and promote apoptosis. Conclusions We predict the active compounds and potential targets of HYCA. Beta-sitosterol, one of the leading monomers of HYCA, can inhibit proliferation, migration of OS cells and induce apoptosis.