@Article{JAMS-9-46,
author = {Huizi Man and  Yan Jia},
title = {Configurational Prediction of CYP2A6 Substrate Would Guide the Screening of Potential Substrate},
journal = {Journal of Atomic and Molecular Sciences},
year = {2019},
volume = {9},
number = {4},
pages = {46--52},
abstract = {<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>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.111518.122818a},
url = {http://global-sci.org/intro/article_detail/jams/13035.html}
}