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

Hong-Guang Du; Mao-Yu He; Shun-Lai Li

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

机译：一系列二氢乳清酸脱氢酶抑制剂的3D-QSAR研究：来氟米特活性代谢物的类似物

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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 r_CV2 (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.

机译：新型免疫抑制剂来氟米特的活性代谢产物已显示出抑制二氢乳清酸脱氢酶（DHODH）的作用。该酶催化从头进行嘧啶生物合成的第四步。自组织分子场分析（SOMFA）是一种简单的三维定量构效关系（3D-QSAR）方法，用于研究一系列活性代谢物类似物的分子特性与生物学活性之间的相关性。交叉验证的r _{CV 2 （0.664）和非交叉验证的r 2 （0.687）的统计结果显示出良好的预测能力。最终的SOMFA模型可以更好地理解DHODH抑制剂与酶之间的相互作用，对于进一步修饰和改善这种重要酶的抑制剂可能有用。}

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《International Journal of Molecular Sciences》 |2011年第5期|共12页
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Hong-Guang Du; Mao-Yu He; Shun-Lai Li;
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中图分类生物物理学;
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1. 3D-QSAR Studies on a Series of Dihydroorotate Dehydrogenase Inhibitors: Analogues of the Active Metabolite of Leflunomide [J] . Hong-Guang Du, Mao-Yu He, Shun-Lai Li International Journal of Molecular Sciences . 2011,第5期

机译：一系列二氢乳清酸脱氢酶抑制剂的3D-QSAR研究：来氟米特活性代谢物的类似物
2. THE IMMUNOSUPPRESSIVE METABOLITE OF LEFLUNOMIDE IS A POTENT INHIBITOR OF HUMAN DIHYDROOROTATE DEHYDROGENASE [J] . Davis JP, Cain GA, Pitts WJ, Biochemistry . 1996,第4期

机译：来氟米特的免疫抑制代谢产物是人双氢乳清酸脱氢酶的强效抑制剂
3. Teratogenicity study of the dihydroorotate-dehydrogenase inhibitor and protein tyrosine kinase inhibitor Leflunomide in mice. [J] . Fukushima R, Kanamori S, Hirashiba M, Reproductive toxicology . 2007,第3a4期

机译：二氢乳清酸酯-脱氢酶抑制剂和蛋白酪氨酸激酶抑制剂来氟米特对小鼠的致畸性研究。
4. Discovery of novel dihydroorotate dehydrogenase inhibitors in trypanosomatids through a molecular docking and molecular dynamics approach [C] . Rodrigo Ochoa, Carlos Muskus, Maria Luisa Serrano Latin American Congress on Biomedical Engineering . 2017

机译：通过分子对接和分子动力学方法发现锥虫瘤苷中新型二氢脱氢酶抑制剂
5. I. Structure-based molecular modeling and synthesis of indole derivatives as non-phenolic analogues of mycophenolic acid. II. 3D-QSAR studies using CoMFA on homotropane and tropane derivatives as dopamine transporter and serotonin transporter ligands. [D] . El-Araby, Moustafa El-Sayed. 2001

机译：I.基于结构的分子模型和吲哚衍生物作为霉酚酸的非酚类似物的合成。二。 3D-QSAR研究使用CoMFA对高碘烷和托烷衍生物作为多巴胺转运蛋白和5-羟色胺转运蛋白配体的研究。
6. 3D-QSAR Studies on a Series of Dihydroorotate Dehydrogenase Inhibitors: Analogues of the Active Metabolite of Leflunomide [O] . Shun-Lai Li, Mao-Yu He, Hong-Guang Du 2011

机译：一系列二氢乳清酸脱氢酶抑制剂的3D-QSAR研究：来氟米特活性代谢物的类似物
7. 3D-QSAR Studies on a Series of Dihydroorotate Dehydrogenase Inhibitors: Analogues of the Active Metabolite of Leflunomide [O] . Li, Shun-Lai, He, Mao-Yu, Du, Hong-Guang 2011

机译：一系列二氢乳清酸脱氢酶抑制剂的3D-QSAR研究：来氟米特活性代谢物的类似物

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

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