Anticancer Evaluation of Methanol Extract of Ludwigia peruviana (L.) Hara Against ALK Tyrosine Kinase Receptor Using Molecular Docking
Year: 2025
Type: article
Abstract: Anaplastic lymphoma kinase (ALK) tyrosine kinase receptor is a crucial target in cancer therapeutics, particularly for ALK-positive malignancies. In this study, the phytochemicals identified from the methanol extract of Ludwigia peruviana (L.) Hara were analyzed for their anticancer potential against the ALK tyrosine kinase receptor using in silico techniques. Gas Chromatography-Mass Spectrometry (GC-MS) analysis was performed to identify the bioactive compounds present in the extract, which were subsequently subjected to molecular docking studies. Among the identified compounds, Cyclohexanone, 4-hydroxy exhibited the highest binding affinity (-7.3 kcal/mol) for the receptor's active site, outperforming the standard ALK inhibitor, Ceritinib (-6.6 kcal/mol). Key molecular interactions, including hydrogen bonding and hydrophobic contacts with critical active site residues, were observed, suggesting a strong inhibitory potential. These findings indicate that Ludwigia peruviana harbors bioactive compounds with promising anticancer activity against ALK, warranting further experimental validation through in vitro and in vivo studies.
Authors: K. K. Midhuna, S. V. Rajesh, V. Tamil Bharathi, T. S. Gnanendra
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4408160489