Journal
JOURNAL OF MEDICINAL CHEMISTRY
Volume 45, Issue 2, Pages 251-254Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jm015567k
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Cytochrome P450s 19 and 17 are very important pharmacological targets in two different fields of cancer chemotherapy. We present here a theoretical study aimed at explaining the molecular basis of inhibitor affinity and selectivity for either P450 19 or P450 17. Docking simulations of two compounds pointed out the major physicochemical features associated with inhibitory activity. Our results, in agreement with site-directed mutagenesis experiments, could be of relevant utility when designing new P450 19 and P450 17 inhibitors.
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