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FabI抑制剂,一种细菌脂肪酸生物合成途径中的酶类药物靶点。

Inhibitors of FabI, an enzyme drug target in the bacterial fatty acid biosynthesis pathway.

作者信息

Lu Hao, Tonge Peter J

机构信息

Department of Chemistry and Institute for Chemical Biology & Drug Discovery, Stony Brook University, Stony Brook, New York 11794-3400, USA.

出版信息

Acc Chem Res. 2008 Jan;41(1):11-20. doi: 10.1021/ar700156e.

Abstract

The modern age of drug discovery, which had been slowly gathering momentum during the early part of the twentieth century, exploded into life in the 1940s with the isolation of penicillin and streptomycin. The immense success of these early drug discovery efforts prompted the general view that many infectious diseases would now be effectively controlled and even eradicated. However this initial optimism was misplaced, and pathogens such as multidrug-resistant Mycobacterium tuberculosis and methicillin-resistant Staphylococcus aureus present a major current threat to human health. Drug resistance arises through the unrelenting pressure of natural selection, and there is thus a continuing need to identify novel drug targets and develop chemotherapeutics that circumvent existing drug resistance mechanisms. In this Account, we summarize current progress in developing inhibitors of FabI, the NADH-dependent enoyl reductase from the type II bacterial fatty acid biosynthesis pathway (FAS-II), a validated but currently underexploited target for drug discovery. The FabI inhibitors have been divided into two groups, based on whether they form a covalent adduct with the NAD (+) cofactor. Inhibitors that form a covalent adduct include the diazaborines, as well as the front-line tuberculosis drug isoniazid. The NAD adducts formed with these compounds are formally bisubstrate enzyme inhibitors, and we summarize progress in developing novel leads based on these pharmacophores. Inhibitors that do not form covalent adducts form a much larger group, although generally these compounds also require the cofactor to be bound to the enzyme. Using structure-based approaches, we have developed a series of alkyl diphenyl ethers that are nanomolar inhibitors of InhA, the FabI from M. tuberculosis, and that are active against INH-resistant strains of M. tuberculosis. This rational approach to inhibitor development is based on the proposal that high-affinity inhibition of the FabI enzymes is coupled to the ordering of a loop of amino acids close to the active site. Compounds that promote loop ordering are slow onset FabI inhibitors with increased residence time on the enzyme. The diphenyl ether skeleton has also been used as a framework by us and others to develop potent inhibitors of the FabI enzymes from other pathogens such as Escherichia coli, S. aureus, and Plasmodium falciparum. Meanwhile chemical optimization of compounds identified in high-throughput screening programs has resulted in the identification of several classes of heteroaromatic FabI inhibitors with potent activity both in vitro and in vivo. Finally, screening of natural product libraries may provide useful chemical entities for the development of novel agents with low toxicity. While the discovery that not all pathogens contain FabI homologues has led to reduced industrial interest in FabI as a broad spectrum target, there is substantial optimism that FabI inhibitors can be developed for disease-specific applications. In addition, the availability of genome sequencing data, improved methods for target identification and validation, and the development of novel approaches for determining the mode of action of current drugs will all play critical roles in the road ahead and in exploiting other components of the FAS-II pathway.

摘要

药物发现的现代时代在20世纪早期就已缓慢积累发展势头,并在20世纪40年代随着青霉素和链霉素的分离而蓬勃兴起。这些早期药物发现工作的巨大成功促使人们普遍认为,许多传染病现在将得到有效控制甚至根除。然而,这种最初的乐观情绪是错误的,耐多药结核分枝杆菌和耐甲氧西林金黄色葡萄球菌等病原体目前对人类健康构成重大威胁。耐药性是在自然选择的持续压力下产生的,因此持续需要识别新的药物靶点并开发能够规避现有耐药机制的化学治疗药物。在本综述中,我们总结了开发FabI抑制剂的当前进展,FabI是II型细菌脂肪酸生物合成途径(FAS-II)中依赖NADH的烯酰还原酶,是一个经过验证但目前未得到充分利用的药物发现靶点。根据是否与NAD(+)辅因子形成共价加合物,FabI抑制剂可分为两类。形成共价加合物的抑制剂包括重氮硼烷以及一线抗结核药物异烟肼。与这些化合物形成的NAD加合物正式来说是双底物酶抑制剂,我们总结了基于这些药效团开发新型先导化合物的进展。不形成共价加合物的抑制剂构成一个大得多的类别,尽管一般来说这些化合物也需要辅因子与酶结合。利用基于结构的方法,我们开发了一系列烷基二苯醚,它们是结核分枝杆菌的FabI(即InhA)的纳摩尔级抑制剂,并且对结核分枝杆菌的耐异烟肼菌株具有活性。这种合理的抑制剂开发方法基于这样的提议,即对FabI酶的高亲和力抑制与靠近活性位点的氨基酸环的有序排列相关。促进环有序排列的化合物是起效缓慢的FabI抑制剂,在酶上的停留时间增加。二苯醚骨架也被我们和其他人用作框架,以开发来自其他病原体(如大肠杆菌、金黄色葡萄球菌和恶性疟原虫)的FabI酶的强效抑制剂。同时,对高通量筛选项目中鉴定出的化合物进行化学优化,已导致鉴定出几类在体外和体内均具有强效活性的杂芳族FabI抑制剂。最后,天然产物文库的筛选可能为开发低毒性新型药物提供有用的化学实体。虽然发现并非所有病原体都含有FabI同源物导致工业界对FabI作为广谱靶点的兴趣降低,但人们仍相当乐观地认为可以开发FabI抑制剂用于特定疾病的治疗。此外,基因组测序数据的可用性、改进的靶点识别和验证方法以及确定当前药物作用模式的新方法,都将在未来的道路以及利用FAS-II途径的其他成分方面发挥关键作用。

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