Abiraterone and D4, 3-keto Abiraterone binding to CYP17A1, a structural comparison study by molecular dynamic simulation.

The importance of computer-aided drug design and development is clear nowadays. These approaches smooth the way of designing some efficient candidates based on drugs in use. At this place, we studied the mechanism of D4-abiraterone (D4A), the active metabolite of Abiraterone (Abi), binding to CYP17A1 compared with Abi.