Molecular Docking and ADMET Profiling of Carica papaya Linn. Seed Phytochemicals: A Computational Approach to Identifying Potential Anticancer

Background and Objective: Carica papaya has been traditionally recognized for its therapeutic properties, particularly in developing countries where its extract may be utilized for cancer treatment. The objective of this study is to investigate the phytochemical extract of papaya seeds and evaluate the bioactivity of these compounds through computational methods to identify promising compounds. Materials and Methods: Phytochemicals were extracted from Carica papaya seeds using aqueous solvents, and 120 compounds were identified using Gas Chromatography-Mass Spectrometry (GC-MS). Molecular docking was performed to investigate the binding affinities of key compounds, including Dovitinib, Diphacinone, and Pyripyropene A, with cancer-related protein receptors, specifically BRAF, MCF-2, and VEGFR-2. An ADMET analysis was carried out to evaluate the absorption, distribution, excretion, and toxicity profiles of the identified compounds, to assess the potential pharmacokinetic properties and bioavailability characteristics. Results: Molecular docking results revealed significant binding affinities with target cancer-related proteins, with binding energies of -9.6, -10.6, and -9.5 kcal/mol, respectively. Favorable ADMET profiles suggest potential bioavailability and minimal toxicity. Conclusion: This research highlights the presence of phytochemicals with potent anticancer properties, suggesting their suitability for further investigation in preclinical and clinical settings. The findings emphasize the significant role of natural products in the development of cancer therapeutics.