Investigation of potential targets and mechanisms of action of Bailing tablets on vitiligo based on network pharmacology and molecular docking

Abstract

Purpose: To investigate the potential molecular mechanism underlying the therapeutic effect of Bailing Tablet (BLT) on vitiligo. Methods: The targets of BLT and vitiligo-related genes were obtained from public databases. The approach of network pharmacology was utilized to explore the potential mechanisms and candidate targets. Molecular docking was applied to assess the binding strength between BLT's compounds and relevant targets. Results: A total of 144 active compounds and 275 corresponding targets were identified in BLT, as well as 1342 genes associated with vitiligo. A total of Forty-three intersected genes were considered as candidate targets of BLT against vitiligo. Protein-protein interaction (PPI) network showed that ALB, AKT1, and IL6 were the top 3 genes with higher interactions, playing more crucial roles in this network. In addition, it was found that the candidate targets of BLT on vitiligo were significantly associated with a variety of biological processes (apoptosis, cell proliferation, and gene expression regulation) and pathways (signal transduction pathway, apoptosis, and necroptosis). The topological analysis of the herb-compound-target-pathway network highlighted the important roles of AKT1, CDK2, and NOS2 in the therapeutic effects of BLT on vitiligo. Molecular docking analysis revealed a good binding force among the 3 genes and corresponding targets. Conclusion: The underlying mechanisms of action of BLT against vitiligo have been systematically elucidated, thus affording an effective strategy for unraveling the pharmacological mechanisms of action of TCM. The findings also provide a deeper understanding of BLT and its use in the treatment of vitiligo.