Computational Evaluation of Dibenzo Compounds as Potential Dual Inhibitors of Androgen Receptor and 5α-Reductase

While various drugs are available for the treatment of cancer, many of them are associated with side effects such as high blood pressure, liver damage, and erectile dysfunction. In the search for safer treatment options, some dibenzo derivatives have shown potential against cancer. However, conflicting reports indicate that certain dibenzo compounds might worsen the disease. This inconsistency could be due to structural differences among the dibenzo derivatives. To clarify this, the present study investigated the potential interactions of 15 dibenzo derivatives (compounds 1–15) with biomolecular targets linked to prostate cancer—specifically, the androgen receptor and the 5α-reductase enzyme. Molecular docking analysis was performed using known reference drugs, including flutamide, dutasteride, and finasteride. The findings showed that compounds 9, 11, and 15 may bind to the androgen receptor, while compounds 2, 5, and 13 showed potential interactions with the 5α-reductase enzyme. These results suggest that certain dibenzo derivatives could serve as promising candidates for the development of novel prostate cancer therapies.