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Molecules 2012, 17(8), 9283-9305; doi:10.3390/molecules17089283
Review

Insights on Cytochrome P450 Enzymes and Inhibitors Obtained Through QSAR Studies

1, 1, 1,*  and 2
Received: 29 June 2012 / Revised: 24 July 2012 / Accepted: 26 July 2012 / Published: 3 August 2012
(This article belongs to the Special Issue QSAR and Its Applications)
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Abstract

The cytochrome P450 (CYP) superfamily of heme enzymes play an important role in the metabolism of a large number of endogenous and exogenous compounds, including most of the drugs currently on the market. Inhibitors of CYP enzymes have important roles in the treatment of several disease conditions such as numerous cancers and fungal infections in addition to their critical role in drug-drug interactions. Structure activity relationships (SAR), and three-dimensional quantitative structure activity relationships (3D-QSAR) represent important tools in understanding the interactions of the inhibitors with the active sites of the CYP enzymes. A comprehensive account of the QSAR studies on the major human CYPs 1A1, 1A2, 1B1, 2A6, 2B6, 2C9, 2C19, 2D6, 2E1, 3A4 and a few other CYPs are detailed in this review which will provide us with an insight into the individual/common characteristics of the active sites of these enzymes and the enzyme-inhibitor interactions.
Keywords: 3D-QSAR; SAR; binding/active site; CoMFA; pharmacophore 3D-QSAR; SAR; binding/active site; CoMFA; pharmacophore
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Sridhar, J.; Liu, J.; Foroozesh, M.; Stevens, C.L.K. Insights on Cytochrome P450 Enzymes and Inhibitors Obtained Through QSAR Studies. Molecules 2012, 17, 9283-9305.

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