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本文引用的文献

1
Pyridomycin bridges the NADH- and substrate-binding pockets of the enoyl reductase InhA.吡啶霉素桥接烯酰还原酶 InhA 的 NADH 和底物结合口袋。
Nat Chem Biol. 2014 Feb;10(2):96-8. doi: 10.1038/nchembio.1405. Epub 2013 Dec 1.
2
Using genetic methods to define the targets of compounds with antimalarial activity.利用遗传方法确定具有抗疟活性的化合物的作用靶点。
J Med Chem. 2013 Oct 24;56(20):7761-71. doi: 10.1021/jm400325j. Epub 2013 Sep 6.
3
Rational optimization of drug-target residence time: insights from inhibitor binding to the Staphylococcus aureus FabI enzyme-product complex.合理优化药物-靶标停留时间：抑制剂与金黄色葡萄球菌 FabI 酶-产物复合物结合的启示。
Biochemistry. 2013 Jun 18;52(24):4217-28. doi: 10.1021/bi400413c. Epub 2013 Jun 6.
4
Novel type II fatty acid biosynthesis (FAS II) inhibitors as multistage antimalarial agents.新型 II 型脂肪酸生物合成 (FAS II) 抑制剂作为多阶段抗疟药物。
ChemMedChem. 2013 Mar;8(3):442-61. doi: 10.1002/cmdc.201200407. Epub 2013 Jan 22.
5
Dynamics of Plasmodium falciparum enoyl-ACP reductase and implications on drug discovery.恶性疟原虫烯酰基 ACP 还原酶的动力学及其对药物发现的影响。
Protein Sci. 2012 Nov;21(11):1734-45. doi: 10.1002/pro.2155. Epub 2012 Oct 9.
6
Antimalarial drugs and drug targets specific to fatty acid metabolic pathway of Plasmodium falciparum.抗疟药物及疟原虫脂肪酸代谢途径的药物靶点。
Chem Biol Drug Des. 2012 Aug;80(2):155-72. doi: 10.1111/j.1747-0285.2012.01389.x. Epub 2012 May 28.
7
The next opportunity in anti-malaria drug discovery: the liver stage.抗疟疾药物研发的下一个机遇：肝脏阶段。
PLoS Pathog. 2011 Sep;7(9):e1002178. doi: 10.1371/journal.ppat.1002178. Epub 2011 Sep 22.
8
Artemisinin activity against Plasmodium falciparum requires hemoglobin uptake and digestion.青蒿素抗疟原虫活性需要血红蛋白摄取和消化。
Proc Natl Acad Sci U S A. 2011 Jul 12;108(28):11405-10. doi: 10.1073/pnas.1104063108. Epub 2011 Jun 27.
9
BINANA: a novel algorithm for ligand-binding characterization.BINANA：一种用于配体结合特性分析的新算法。
J Mol Graph Model. 2011 Apr;29(6):888-93. doi: 10.1016/j.jmgm.2011.01.004. Epub 2011 Jan 19.
10
Effect of substrate binding loop mutations on the structure, kinetics, and inhibition of enoyl acyl carrier protein reductase from Plasmodium falciparum.底物结合环突变对恶性疟原虫烯酰基辅酶 A 还原酶的结构、动力学和抑制作用的影响。
IUBMB Life. 2011 Jan;63(1):30-41. doi: 10.1002/iub.412. Epub 2011 Jan 13.

雷公藤红素抑制恶性疟原虫烯脂酰-酰基载体蛋白还原酶。

Celastrol inhibits Plasmodium falciparum enoyl-acyl carrier protein reductase.

作者信息

Tallorin Lorillee C, Durrant Jacob D, Nguyen Quynh G, McCammon J Andrew, Burkart Michael D

出版信息

Bioorg Med Chem. 2014 Nov 1;22(21):6053-6061. doi: 10.1016/j.bmc.2014.09.002. Epub 2014 Sep 15.

DOI:10.1016/j.bmc.2014.09.002
PMID:25284249
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4807855/
Abstract

Enoyl-acyl carrier protein reductase (ENR), a critical enzyme in type II fatty acid biosynthesis, is a promising target for drug discovery against hepatocyte-stage Plasmodium falciparum. In order to identify PfENR-specific inhibitors, we docked 70 FDA-approved, bioactive, and/or natural product small molecules known to inhibit the growth of whole-cell blood-stage P. falciparum into several PfENR crystallographic structures. Subsequent in vitro activity assays identified a noncompetitive low-micromolar PfENR inhibitor, celastrol, from this set of compounds.

摘要

烯酰-酰基载体蛋白还原酶（ENR）是II型脂肪酸生物合成中的关键酶，是抗恶性疟原虫肝细胞期药物研发的一个有前景的靶点。为了鉴定PfENR特异性抑制剂，我们将已知可抑制恶性疟原虫全细胞血液期生长的70种FDA批准的、具有生物活性的和/或天然产物小分子与几种PfENR晶体结构进行对接。随后的体外活性测定从这组化合物中鉴定出一种非竞争性的低微摩尔浓度PfENR抑制剂——雷公藤红素。