Identification of Beta-Sitosterol and Stigmasterol as Possible Inhibitors of 5 Alpha-Reductase 1: An In-Silico Study

    January 2022 in “ Precision medicine and clinical omics ”
    Pardis Zamani, Omid Mokhtari, Fariba Dehghanian
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    TLDR Beta-sitosterol and stigmasterol might help prevent hair loss by blocking a specific enzyme.
    The in-silico study investigated potential inhibitors of the 5 Alpha-Reductase 1 (5AR1) enzyme, a key factor in androgenetic alopecia (AGA) or hair loss. Using homology modeling and molecular docking approaches, the study found that two natural compounds, beta-sitosterol and stigmasterol, isolated from the plant Serenoa repens, could inhibit the regular activity of 5AR1. These compounds showed strong docking affinity of -10.7 and -10.1 kcal/mol, respectively, indicating strong interactions with 5AR1. The study also identified 11 amino acid residues involved in the majority of inhibitor and 5AR1 interaction sites, suggesting these residues are essential to inhibit this protein. These findings suggest that beta-sitosterol and stigmasterol could potentially be used as safe and novel AGA medicines for hair restoration.
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