In-silico Exploration and Antioxidant Profiling of Bryonia lacinosa Linn. as a Therapeutic Agent against Alcohol-Induced Liver Cirrhosis: A Computational and Molecular Modeling Approach

Alcohol-induced liver cirrhosis, a serious condition caused by chronic excessive alcohol consumption, results in severe liver damage characterized by inflammation, fibrosis and oxidative stress. This study investigates the hepatoprotective qualities of Bryonia lacinosa L (BL), a plant traditionally used for medicinal purposes, using network pharmacology and molecular docking techniques. Nine bioactive compounds were screened according to Lipinski's rule of five, which evaluates drug-likeness, and were predicted to interact with 146 genes linked to liver cirrhosis. Pathway analysis revealed that critical signaling pathways such as Phospholipase D, mTOR and PI3K-Akt were significantly impacted. These pathways are crucial in regulating oxidative stress, cell survival and apoptosis, processes essential for cirrhosis development. Additionally, HIF-1 and NF-kappa B signaling pathways were also modulated, indicating a wider influence of the plant bioactives on liver health. Molecular docking revealed strong interactions between BL compounds, particularly quercetin and Corynan-17-ol,18,19-didehydro-10-methoxy, with proteins like PIK3R1 and NFKB1. Molecular dynamics simulations substantiated the robustness of these protein-ligand complexes, emphasizing the therapeutic viability of BL. Antioxidant assays, including DPPH radical scavenging, total flavonoid and phenolic content evaluations, validated the extract's antioxidative properties. LC-MS (Liquid chromatography-mass spectroscopy) analysis identified terpenoids and flavonoids as key bioactive compounds. By modulating critical molecular pathways and reducing oxidative stress, BL exhibits hepatoprotective potential against alcohol-induced liver cirrhosis. These findings highlight BL as a promising candidate for liver health. However, additional in-vitro and in-vivo investigations are crucial to establish its safety and efficacy for therapeutic applications.