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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. The molecular dynamics simulation results reveal that the metabolite, which lacks the key 3β-OH group, has a varied H-bond forming pattern. The critical H-bond between 3β-OH of Abi with Asn_202 turns to 3 Keto-O of D4A wit
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