Several drugs have been used for the treatment of prostate cancer such as flutamide, abiraterone, and others; however, some of these drugs can produce some adverse effects. Therefore, the aim of this study was to synthesize and evaluate the theoretical interact of three progesterone derivatives (compounds 2-4) with the androgen receptor (3L3Z protein) or Cytochrome P450 17A₁ (3RUK protein) in a docking model using some drugs such as flutamide and abiraterone as controls. The results showed that both flutamide and compounds 3 and 4 could interact with the same aminoacid residues involved 3L3Z protein surface. In addition, other results indicate that abiraterone and compound 2 could interact with several aminoacid residues of 3RUK protein. This phenomenon may due to differences in the chemical structure of compounds; all these data indicate that compounds 2, 3 and 4 could inhibit the biological activity of androgen receptor or Cytochrome P450 17A₁ enzyme which may be translated as good candidates for prostate cancer.