Unraveling the Anti-HCV Mechanism of the Ethyl Acetate Fraction of Vitex cofassus via Integrated Network Pharmacology and Molecular Dynamics Simulation

To address the growing health burden posed by the hepatitis C virus (HCV), the present study employed computational approach to predict the medicinal properties of Vitex cofassus. Liquid chromatography-high resolution mass spectrometry (LC-HRMS) analysis of its ethyl acetate leaf fraction identified 37 drug-like compounds. Network pharmacology predicted 201 biological targets, with key proteins such as STAT3, IL6, SRC, AKT1, EGFR, HSP90AA1, and TNF-α being central to the proposed mechanism of action. Functional enrichment analyses pointed to involvement in chemical response, intracellular signaling, stress, and regulated cell death, with molecular functions linked to kinase activity and ATP binding. KEGG analysis further associates targets with key pathways in cancer, viral infection, and metabolic disease. Picrocrocin and flavonoids such as isorhamnetin and apigenin were predicted as potential inhibitors of HCV-related proteins (STAT3 and SRC, respectively). While these in silico findings provide a rational basis for further investigation, the present findings remain predictive and require experimental validation to confirm actual anti-HCV efficacy.