In Silico Investigation Of Phytochemicals From Ludwigia Peruviana As Potential ALK Inhibitors: Molecular Docking And DFT Analysis

Abstract

Cancer remains a major global health challenge, driving the search for novel therapeutics. This study investigates the anticancer potential of phytochemicals from the ethyl acetate extract of Ludwigia peruviana (L.) Hara using an in silico approach. GC-MS analysis identified 12 bioactive compounds, including 1-deoxy-D-mannitol and 2-methoxy-4-vinylphenol, known for their antioxidant and anticancer properties. Molecular docking studies assessed their interaction with anaplastic lymphoma kinase (ALK) receptor tyrosine kinase, a key cancer target. 1-Deoxy-D-mannitol exhibited the highest binding affinity (-6.9 kcal/mol), surpassing the standard drug Ceritinib (-6.6 kcal/mol). Density Functional Theory (DFT) calculations further analyzed their electronic properties, including HOMO-LUMO energy levels, energy gap, ionization energy, and electrophilicity index. Results showed that 1-deoxy-D-mannitol had higher electronegativity and stability, while 2-methoxy-4-vinylphenol displayed balanced electronic properties, reinforcing their potential as ALK inhibitors. Their strong binding affinities and favorable quantum properties highlight their promise as natural ALK inhibitors, warranting further experimental validation for anticancer therapy.