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

Export citation
  • 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.

  • Keywords

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address
  • BibTex
  • RIS
  • TXT
@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 = {

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 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 -

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 and 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
Copy to clipboard
The citation has been copied to your clipboard