Investigating the therapeutic potential of -derived compounds in prostate cancer: an integrative in silico approach.

[UNLABELLED] This study investigates the therapeutic potential of bioactive compounds from in the treatment of prostate cancer. Through a series of in silico analyses, three key compounds were identified and evaluated for their drug-likeness, pharmacokinetic properties, and safety profiles. These compounds demonstrated favorable drug-likeness according to Lipinski's rule and other drug-likeness criteria, high gastrointestinal tract absorption, and non-inhibition of major cytochrome P450 enzymes. Protein-protein interaction network analysis identified ten hub genes, with AKT1 and PIK3CA emerging as prime targets for therapeutic intervention. Functional annotation and pathway analysis highlighted key biological processes and pathways associated with prostate cancer, emphasizing the significance of these targets. Molecular docking and dynamic simulation studies further confirmed the binding affinities and stability of the identified compounds with both mutated and non-mutated forms of the target genes. These findings suggest that compounds from hold promise as potential therapeutics for prostate cancer, warranting further investigation and development.

[SUPPLEMENTARY INFORMATION] The online version contains supplementary material available at 10.1007/s40203-025-00482-7.