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Int. J. Mol. Sci. 2011, 12(5), 2982-2993; doi:10.3390/ijms12052982

3D-QSAR Studies on a Series of Dihydroorotate Dehydrogenase Inhibitors: Analogues of the Active Metabolite of Leflunomide

College of Science, Beijing University of Chemical Technology, 15 Beisanhuan East Road, Chaoyang District, Beijing 100029, China
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Received: 7 March 2011 / Revised: 31 March 2011 / Accepted: 28 April 2011 / Published: 10 May 2011
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)

Abstract

The active metabolite of the novel immunosuppressive agent leflunomide has been shown to inhibit the enzyme dihydroorotate dehydrogenase (DHODH). This enzyme catalyzes the fourth step in de novo pyrimidine biosynthesis. Self-organizing molecular field analysis (SOMFA), a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method is used to study the correlation between the molecular properties and the biological activities of a series of analogues of the active metabolite. The statistical results, cross-validated rCV2 (0.664) and non cross-validated r2 (0.687), show a good predictive ability. The final SOMFA model provides a better understanding of DHODH inhibitor-enzyme interactions, and may be useful for further modification and improvement of inhibitors of this important enzyme.
Keywords: DMARDs design; DHODH inhibitors; 3D-QSAR; SOMFA DMARDs design; DHODH inhibitors; 3D-QSAR; SOMFA
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Li, S.-L.; He, M.-Y.; Du, H.-G. 3D-QSAR Studies on a Series of Dihydroorotate Dehydrogenase Inhibitors: Analogues of the Active Metabolite of Leflunomide. Int. J. Mol. Sci. 2011, 12, 2982-2993.

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