Volume 9, Issue 4
Configurational Prediction of CYP2A6 Substrate Would Guide the Screening of Potential Substrate

Huizi Man & Yan Jia

J. At. Mol. Sci., 9 (2018), pp. 46-52.

Published online: 2019-02

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  • Abstract

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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@Article{JAMS-9-46, author = {}, 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 = {

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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.111518.122818a}, url = {http://global-sci.org/intro/article_detail/jams/13035.html} }
TY - JOUR T1 - Configurational Prediction of CYP2A6 Substrate Would Guide the Screening of Potential Substrate 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 -

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.

Huizi Man & Yan Jia. (2019). Configurational Prediction of CYP2A6 Substrate Would Guide the Screening of Potential Substrate. Journal of Atomic and Molecular Sciences. 9 (4). 46-52. doi:10.4208/jams.111518.122818a
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