TY - JOUR
T1 - Configurational Prediction of CYP2A6 Substrate Would Guide the Screening of Potential Substrate
AU - Huizi Man &  Yan Jia
JO - Journal of Atomic and Molecular Sciences
VL - 4
SP - 46
EP - 52
PY - 2019
DA - 2019/02
SN - 9
DO - http://doi.org/10.4208/jams.111518.122818a
UR - https://global-sci.org/intro/article_detail/jams/13035.html
KW - 
AB - <p style="text-align: justify;">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.</p>