Assessing the Mechanism of Multiple Targets of Grape Seed for Psoriasis Disorder Via Network Pharmacology, Molecular Docking and Dynamics

Background: This study targeted to explore the therapeutic targets and mechanism of grape seed components in treating psoriasis using network pharmacology, molecular docking, and dynamic simulations. Aim: Grape seed extract was subjected in silico studies to find the importance of its bioactives to alleviate psoriasis symptoms. Methods: STRING examined protein-protein interactions. Shiny GO performed gene ontology, and KEGG enrichment analysis. The network diagram depicting the Grape seed constituents-target-Psoriasis pathway was generated using Cytoscape 3.10.0. The Schrodinger software was used to perform molecular docking and dynamic simulations. Results: Grape seed constituents and Psoriasis had 232 common targets, and Grape seed constituents could affect the underlying procedures that trigger cell death and the proliferation of cells in psoriasis. Molecular docking and dynamic simulations showed that Grape seed constituents Epicatechin-3-gallate, Procyanidin b4, b6 had the best docking and binding with the core targets of Psoriasis, such as HSP90AA1 and AKT1. Conclusion: Grape seed constituents could regulate PI3K‐AKT and Th17 signaling pathways and inhibit inflammation and proliferative factors involved in Psoriasis. Major Findings: The bioactives like Proanthocyanidins and epicatechin identified in grape seed extract were regulating inflammatory, immunomodulatory pathways by targeting genes like HSP90AA1 and AKT1, showing promising anti psoriatic properties.