HPLC Characterization, Molecular Docking, QSAR and Molecular Dynamics Simulation of Alstonia Boonei Phytochemical Analogs as Potent 5-Alpha Reductase Inhibitors

    July 2025 in “ Discover Chemistry. ”
    Olumide Oluyele, Adedoyin John-Joy Owolade, Ayomide Precious Ajiboro, Victor Onoriode Unuaru, Temitope Ibukunoluwa Adegbenro, Adedapo Bolanle Esther, Bello Nafisat Oniboki, Oluwadetimi Oluwafunmilayo Ajayi, Chukwuemeka P. Azubuike, Musiliyu Ayofe Salawu, Damilola A. Omoboyowa, Damilola S. Bodun
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    TLDR Alstonia boonei phytochemicals show promise as alternative treatments for BPH with fewer side effects than current drugs.
    The study investigates the potential of phytochemicals from Alstonia boonei as alternative 5-alpha reductase inhibitors for treating Benign Prostatic Hyperplasia (BPH), aiming to reduce the side effects associated with current drugs like Finasteride. Nineteen phytochemicals were extracted, and through a hit-to-lead optimization process, 5000 analogs were generated and narrowed down to 4033 using QSAR models. Five top-performing analogs were identified with significantly improved docking scores and binding affinity compared to Finasteride. Molecular dynamics simulations confirmed the stability of these analogs, suggesting their strong potential as alternative BPH treatments. However, further in vitro and in vivo studies are needed to confirm their efficacy and safety.
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