Elucidation of the active components and molecular mechanisms of action of Xiaoyin granules (XYG) against psoriasis and its synergism with acitretin using network pharmacology and molecular docking

Abstract

Purpose: To characterize the active components and molecular mechanisms of action of Xiaoyin Granule (XYG), and also to determine its synergistic effect with acitretin on psoriasis. Methods: Bioactive targets of XYG, acitretin targets, and psoriasis-related targets were retrieved from public databases. Key bioactive compounds and targets were identified by bioinformatic and network pharmacology analysis. The binding affinities between bioactive compounds and crucial targets were evaluated through molecular docking analysis. Results: A comprehensive screening of XYG revealed the identification of 323 bioactive compounds and 324 corresponding targets. A total of 47 acitretin targets and 1706 psoriasis-related targets were identified. Venn plot identified 155 candidate targets that contributed to the synergistic effects of XYG and acitretin against psoriasis. Bioinformatics analysis demonstrated that the candidate targets were associated with diverse pathways that participate in signaling transduction. A clustering analysis of protein-protein interaction (PPI) revealed the presence of three distinct clusters, with cluster 3 exhibiting a significant association with immunity and potentially serving a crucial function in the therapeutic mechanisms of XYG and acitretin capsule in the treatment of psoriasis. A herb-compound-target-pathway network was constructed and revealed a variety of bioactive compounds, including quercetin, apigenin, and luteolin, and targets, viz, PTGS2, PRKACA, and MAPK14. Molecular docking demonstrated that the key bioactive compounds had favorable binding affinities with hub targets. Conclusion: This study provides insights into the potential mechanisms underlying the therapeutic effects of XYG when combined with acitretin capsules for treatment of psoriasis, thus laying a solid foundation for further investigations into its mechanism and clinical applications.