Mechanisms underlying the therapeutic effects of banxiaxiexin decoction in treating vascular dementia based on network pharmacology and molecular docking

Abstract

Background The Banxiaxiexin decoction constitutes a prevalent Traditional Chinese Medicine (TCM) formulation employed for the therapeutic intervention of vascular dementia. Despite its routine clinical application, the underlying molecular mechanisms that mediate its pharmacological efficacy remain elusive. To address this lacuna, the present study employed a multi-pronged analytical approach involving network pharmacology and molecular docking techniques. Methods Active phytochemical constituents and relevant pharmacological targets of Banxiaxiexin decoction were elucidated using data procured from the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database. Targets germane to vascular dementia were aggregated from a comprehensive range of databases, including GeneCards, Online Mendelian Inheritance in Man (OMIM), Drugbank, Pharmacogenomics Knowledge Base (PharmGKB), and Therapeutic Target Database (TTD). A Protein-Protein Interaction (PPI) network was constructed to isolate core targets. Subsequent Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were executed using METASCAPE. Tissue and organ-specific distribution of these targets were subsequently assessed. Molecular docking protocols were employed to evaluate the interactions between the identified potential targets and active constituents. Molecular dynamics simulations were conducted to further scrutinize the optimal core protein–compound complexes identified through molecular docking. Results A total of 133 active compounds and 64 putative targets of Banxiaxiexin decoction were identified. Topological analyses of the PPI network revealed a subset of 20 core targets. GO and KEGG pathway enrichment analyses substantiated that Banxiaxiexin decoction modulates genes implicated in pathways associated with oncogenesis, lipid metabolism and atherosclerosis, as well as Alzheimer's disease signaling pathways. Both molecular docking and molecular dynamics simulations affirmed a robust binding affinity between the active compounds and the isolated targets. Conclusions The present study adeptly elucidates the active components, prospective targets, and putative pathways implicated in the therapeutic efficacy of Banxiaxiexin decoction for vascular dementia. The data presented herein offer a novel methodological framework for the future investigation of the molecular mechanisms by which Banxiaxiexin decoction exerts its therapeutic effects. Furthermore, the delineated active constituents may serve as a propitious reservoir for subsequent drug development endeavors targeting vascular dementia.