Computational Network Pharmacology, Molecular Docking, and Molecular Dynamics to Decipher Natural Compounds of Alchornea laxiflora for Liver Cancer Chemotherapy

Background: Alchornea laxiflora (Benth.) Pax & K. Hoffm. (A. laxiflora) is utilized as a traditional herb for treating several diseases. Objective: Our study aims to identify the active phytochemical candidates from A. laxiflora and analyses to predict their anticancer activity mechanism by employing network pharmacology, molecular docking, and molecular dynamics (MD). Methods: The phytoconstituents of A. laxiflora were retrieved from the literature, and phytoconstituent-related targets implicated in hepatocellular carcinoma (HCC) were collected from respective databases. Computational methods were employed to recognize essential compounds, hub gene targets, and signaling pathways. Results: Our study has identified 12 potentially bioactive compounds, 150 potential anti-HCC targets, and 15 hub gene targets for A. laxiflora. Molecular docking results recognized the better binding energy values of below −5.6 kcal/mol. Further, MD simulations of the three of the top-scoring protein–ligand complexes (MAPK—3-acetylursolic acid, AKT1—quercetin, and AKT1—3-acetylursolic acid) allowed us to validate the docking results, evaluate the stability of the complexes, and associated conformational changes. Conclusions: Our research claims that phytoconstituents of A. laxiflora are crucial for treating liver cancer, and the recognized protein targets can serve as biomarkers, respectively.