Cytochrome P450 2A6 (CYP2A6) substrate database constitute a potential class of disease related
molecules as well as therapeutic molecules, primarily expressed in liver and lungs. The prediction of CYP2A6-
related metabolism is of great interest. In this study, a docking protocol was presented which made use of
poses of known substrate to help guide the configurational search and to rank predicted poses of test
substrates. As a result, a 68% success rate was obtained. Predicting ideal configurations of compound would
make significant impact on screening potential substrate, as the predicted bound conformations of 3
Tanshinone IIa (CYP2A6 substrate) analogues revealed differences among them and the inappropriate
characteristic to be selected as substrates which was confirmed experimently.
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