Title of article
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
Author/Authors
Shaikh، نويسنده , , Abdul Rajjak and Broclawik، نويسنده , , Ewa and Ismael، نويسنده , , Mohamed and Tsuboi، نويسنده , , Hideyuki and Koyama، نويسنده , , Michihisa and Kubo، نويسنده , , Momoji and Del Carpio، نويسنده , , Carlos A. and Miyamoto، نويسنده , , Akira، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2006
Pages
5
From page
523
To page
527
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 π system; this will compensate for the loss of aromaticity on formation of the tetrahedral complex and lower the rate-determining energy barrier.
Journal title
Chemical Physics Letters
Serial Year
2006
Journal title
Chemical Physics Letters
Record number
1917672
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