| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391264 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
Using quantum chemical modelling we describe a novel effect in the mechanism of CYP3A4 metabolism for the arene substrate with o-substituent yielding a lone pair donation to conjugate Ï system; this will compensate for the loss of aromaticity on formation of the tetrahedral complex and lower the rate-determining energy barrier.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
![Hyperconjugation with lone pair of morpholine nitrogen stabilizes transition state for phenyl hydroxylation in CYP3A4 metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide](/preview/png/5391264.png "First Page Preview: Hyperconjugation with lone pair of morpholine nitrogen stabilizes transition state for phenyl hydroxylation in CYP3A4 metabolism of (S)-N-[1-(3-morpholin-4-yl phenyl) ethyl]-3-phenylacrylamide")
Authors
Abdul Rajjak Shaikh, Ewa Broclawik, Mohamed Ismael, Hideyuki Tsuboi, Michihisa Koyama, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto,