Camellia sinensis L., commonly known as the tea plant, produces derivatives such as green tea, which are among the most extensively consumed beverages worldwide. Green tea is rich in polyphenolic compounds, such as epigallocatechin-3-gallate (EGCG) and gallocatechin gallate. These phytochemicals have drawn particular attention as antioxidants, especially in relation to their potential to reduce the risks for prostate cancer (PC) among other common human diseases. However, the molecular evidence base needs to be strengthened before large-scale controlled clinical trials with C. sinensis L. and/or specific phytochemicals are pursued. We investigated cytochrome P45017A1 (CYP17A1), a key enzyme in androgen biosynthesis, as a molecular target for the green tea phytochemicals. In this study, molecular docking, pharmacokinetic and toxicity evaluations, molecular dynamics (MD) simulations, and post-MD simulation analyses were performed to assess the binding potential of green tea phytochemicals with the CYP17A1 enzyme. A library of 92 green tea-derived phytochemicals, along with the reference inhibitor abiraterone, was docked against the CYP17A1 enzyme. MD simulations validated the stability and enhanced binding affinity of the CYP17A1–EGCG complex compared with the abiraterone complex, as further confirmed by post-MD simulation analyses. Collectively, these findings suggest that EGCG inhibits CYP17A1, potentially reducing androgen biosynthesis and thereby highlighting green tea as a promising natural source for PC therapeutics. Further preclinical and translational studies are warranted to substantiate the clinical applicability of green tea phytochemicals.
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