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Background: Prostate cancer is the second most common cancer worldwide. The androgen deprivation therapy or castration leads to the recurrence of castration-resistant prostate cancer after some time. Androgen receptor is one of the most promising targets for the treatment of prostate cancer. The health benefits of phytoestrogens led us to explore them for their androgen receptor inhibition potential that may lead to inhibition of initiation and progression of prostate cancer. Methods: Protein-ligand interaction plays a central role in structure-based drug design, so we screened 23 phytoestrogens for their binding affinity to the androgen receptor using the molecular docking approach. These phytoestrogens were also tested for their ADME and toxicity profiles using the software. Results: Based on binding affinity, interacting amino acid residues, pharmacokinetics and toxicity profile, four phytoestrogens, namely naringenin, luteolin, hesperetin, and biochanin A were shortlisted as lead molecules. Conclusion: Therefore, our study has shown that these four phytoestrogens could be promising candidates for further evaluation for prostate cancer treatment or management.