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

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

<b>Background:</b> <i>Alchornea laxiflora</i> (Benth.) Pax & K. Hoffm. (<i>A. laxiflora</i>) is utilized as a traditional herb for treating several diseases. <b>Objective</b>: Our study aims to identify the active phytochemical candidates from <...

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Bibliographic Details
Main Authors:	Nem Kumar Jain, Balakumar Chandrasekaran, Nasha’t Khazaleh, Hemant Kumar Jain, Moti Lal, Gaurav Joshi, Vibhu Jha
Format:	Article
Language:	English
Published:	MDPI AG 2025-03-01
Series:	Pharmaceuticals
Subjects:	<i>Alchornea laxiflora</i> liver cancer network pharmacology molecular docking molecular dynamics simulation
Online Access:	https://www.mdpi.com/1424-8247/18/4/508
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Summary:	<b>Background:</b> <i>Alchornea laxiflora</i> (Benth.) Pax & K. Hoffm. (<i>A. laxiflora</i>) is utilized as a traditional herb for treating several diseases. <b>Objective</b>: Our study aims to identify the active phytochemical candidates from <i>A. laxiflora</i> and analyses to predict their anticancer activity mechanism by employing network pharmacology, molecular docking, and molecular dynamics (MD). <b>Methods</b>: The phytoconstituents of <i>A. laxiflora</i> 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. <b>Results</b>: Our study has identified 12 potentially bioactive compounds, 150 potential anti-HCC targets, and 15 hub gene targets for <i>A. laxiflora</i>. 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. <b>Conclusions</b>: Our research claims that phytoconstituents of <i>A. laxiflora</i> are crucial for treating liver cancer, and the recognized protein targets can serve as biomarkers, respectively.
ISSN:	1424-8247