Hymenodictyon excelsum is a medicinal plant traditionally used for tumor treatment as it contains phytochemicals of anthraquinone and coumarin class. Objectives: The aim of the present study was to unfold the therapeutic value of selected phytocompounds of Hymenodictyon excelsum in prostate cancer. Materials and Methods: Eight phytochemicals were selected based on the literature search including anthragallol, damnacanthal, esculin, lucidin, morindone, nordamnacanthal, rubiadin, and soranjidiol

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... hile dihydrotestosterone was considered as the control. Human androgen receptor (AR) ligand binding domain (PDB id: 1e3g) was selected as the receptor for subsequent computational docking study. First, the selected phytocompounds were screened for their drug likeness and safety profile. Molegro Virtual Docker (MVD) was subjected only to drug-like and safe phytocompounds for the computational docking study. Results: Except for anthragallol, nordamnacanthal and rubiadin, all the ligands were drug-like and safe. Results of the docking study suggest a favorable binding of esculin to the receptor with respect to dihydrotestosterone. Analysis of docking pattern revealed a nearly similar ligand-receptor interaction for both dihydrotestosterone and esculin. Conclusions: The anthraquinone and coumarin principles of H. excelsum have an anti-prostate cancer effect that has been proposed to be exerted by antagonistic effects on AR.