Structure-Based Design and Analysis of Cytochrome P450 Inhibitors for the Treatment of Prostate Cancer

Structure-based drug design approach is used to design and analyze cytochrome P450 inhibitors for the treatment of prostate cancer. The structural efficiency of inhibitors is measured by the ability of the designed inhibitors to form interactions with atoms in the active site of cytochrome P450 that includes a heme group. Docking studies are conducted to analyze the structural effectiveness of inhibitors available in the literature. We also present novel inhibitors and analyze their structural characteristics. The drug compounds in two different groups, steroidal and steroidomimetic inhibitors. It is shown with in-silico tests that steroidomimetic compounds show stronger binding interactions compared to steroidal compounds.