Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism

  title={Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism},
  author={Jihoon Jung and Nam Doo Kim and Su Yeon Kim and Inhee Choi and Kwang-Hwi Cho and Wonseok Oh and Doo Nam Kim and Kyoung Tai No},
  journal={Journal of chemical information and modeling},
  volume={48 5},
A kinetic, reactivity-binding model has been proposed to predict the regioselectivity of substrates meditated by the CYP1A2 enzyme, which is responsible for the metabolism of planar-conjugated compounds such as caffeine. This model consists of a docking simulation for binding energy and a semiempirical molecular orbital calculation for activation energy. Possible binding modes of CYP1A2 substrates were first examined using automated docking based on the crystal structure of CYP1A2, and binding… CONTINUE READING