Prostate cancer (PCa) is the second most common cancer and sixth leading cause of cancer death among men worldwide. Plants have been used to treat various diseases and applied for the development of new drugs. They have natural bioactive compounds such as alkaloids, phenolic compounds, terpenes, and steroids. Many of these naturally occurring bioactive constituents possess promising anti-cancer properties. In this sense, the aim of the present study is to evaluate the lead compounds from Crateva nurvala Buch. Ham. that could target and hinder the target proteins of Prostate cancer. The phyto-chemicals of Crateva nurvala Buch.Ham. were retrieved from IMPPAT database and other research articles. The structures of the selected ligands and the target proteins were retrieved from PubChem and Protein Data Bank (PDB) respectively. Molecular docking was performed using Autodock Vina and the results were obtained. The analysed ligands were recognized to possess anti-cancer activity against the selected targets by dock score and binding energy. Based on the results of the study, it can be concluded that the lead compounds from Crateva nurvala Buch.Ham.may have anti-cancer potential against Prostate cancer.