In-silico studies on evaluating the liver-protective effectiveness of a polyherbal formulation in preventing hepatocellular carcinoma progression.

ABSTRACT: Liv-52, an herbal formulation consisting of seven distinct plants and Mandur Bhasma, is recognized for its hepatoprotective, anti-inflammatory, and antioxidant properties. To investigate the pharmacological potential of each phytochemical from these plants, we conducted ADMET analysis, molecular docking, and molecular dynamic simulations to identify potent molecules capable of inhibiting the interaction between Alpha-fetoprotein (AFP) and Cysteine aspartyl protease 3 (Caspase-3/CASP3). In our study, we have used molecular docking of all the compounds against AFP and filtered them on the basis of ADME properties. Among the compounds analyzed, (-) Syringaresinol from Solanum nigrum, exhibited good binding interactions with AFP, the highest binding free energy, and maintained stability

SUBMITTER: Kalath H 

PROVIDER: S-EPMC11574239 | biostudies-literature | 2024

REPOSITORIES: biostudies-literature