A Pharmacoinformatics and Molecular Dynamics Approach to thePhytochemical Screening of Ficus hispida Fruits for Prostate CancerTherapy

Introduction: Prostate cancer is one of the most prevalent malignancies and a leading cause of cancer-related deaths among men. The androgen receptor (AR) plays a pivotal role in the development and progression of prostate cancer, making it a promising therapeutic target. This study aimed to evaluate the therapeutic potential of phytochemicals derived from the fruit of Ficus hispida in inhibiting the androgen receptor (PDB ID: 5T8E), thereby contributing to the treatment of prostate cancer. Methods: Phytochemicals from Ficus hispida fruit were screened using molecular docking to assess their binding affinity to the androgen receptor. Subsequently, ADMET profiling and PASS online predictions were used to evaluate drug-likeness and anticancer potential. Molecular dynamics (MD) simulations (100 ns) were conducted to confirm the binding stability of the top candidates with the target protein. Results: Five phytochemicals, Nodakenetin (CID: 26305), Isowigtheone hydrate (CID: 66728267), Methyl chlorogenate (CID: 6476139), 7-Hydroxycoumarin (CID: 5281426), and Gallic acid (CID: 370), were identified with high binding affinity and favorable binding free energy. The 100-ns MD simulations validated the structural stability of these phytochemical– AR complexes, indicating strong and stable interactions. Conclusion: The identified phytochemicals from Ficus hispida demonstrate significant potential to inhibit androgen receptor activity and could serve as promising candidates for developing therapeutic agents against prostate cancer.