3d-qsar studies on a series of dihydroorotate dehydrogenase inhibitors analogues of the active metabolite of leflunomide3 d-qsar研究一系列dihydroorotate leflunomide脱氢酶抑制剂类似物的活性代谢物.pdfVIP

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3d-qsar studies on a series of dihydroorotate dehydrogenase inhibitors analogues of the active metabolite of leflunomide3 d-qsar研究一系列dihydroorotate leflunomide脱氢酶抑制剂类似物的活性代谢物.pdf

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3d-qsar studies on a series of dihydroorotate dehydrogenase inhibitors analogues of the active metabolite of leflunomide3 d-qsar研究一系列dihydroorotate leflunomide脱氢酶抑制剂类似物的活性代谢物

Int. J. Mol. Sci. 2011, 12, 2982-2993; doi:10.3390/ijm OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article 3D-QSAR Studies on a Series of Dihydroorotate Dehydrogenase Inhibitors: Analogues of the Active Metabolite of Leflunomide Shun-Lai Li *, Mao-Yu He and Hong-Guang Du * College of Science, Beijing University of Chemical Technology, 15 Beisanhuan East Road, Chaoyang District, Beijing 100029, China; E-Mail: wulianhmy2008@163.com (M.-Y.H.) * Authors to whom correspondence should be addressed; E-Mails: lishunlai@ (S.-L.L.); dhg@ (H.-G.D.); Tel.: +86-010 Received: 7 March 2011; in revised form: 31 March 2011 / Accepted: 28 April 2011 / Published: 10 May 2011 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 mo