Department of Biochemistry and Molecular Biology , Indiana University School of Medicine , 635 Barnhill Drive , Indianapolis , Indiana 46202 , United States.
Department of Pharmacology and Toxicology, College of Pharmacy , The University of Arizona , 1703 E. Mabel Street , P.O. Box 210207, Tucson , Arizona 85721 , United States.
J Med Chem. 2018 Dec 13;61(23):10651-10664. doi: 10.1021/acs.jmedchem.8b01293. Epub 2018 Nov 15.
We recently reported the identification of a GroEL/ES inhibitor (1, N-(4-(benzo[ d]thiazol-2-ylthio)-3-chlorophenyl)-3,5-dibromo-2-hydroxybenzamide) that exhibited in vitro antibacterial effects against Staphylococcus aureus comparable to vancomycin, an antibiotic of last resort. To follow up, we have synthesized 43 compound 1 analogs to determine the most effective functional groups of the scaffold for inhibiting GroEL/ES and killing bacteria. Our results identified that the benzothiazole and hydroxyl groups are important for inhibiting GroEL/ES-mediated folding functions, with the hydroxyl essential for antibacterial effects. Several analogs exhibited >50-fold selectivity indices between antibacterial efficacy and cytotoxicity to human liver and kidney cells in cell culture. We found that MRSA was not able to easily generate acute resistance to lead inhibitors in a gain-of-resistance assay and that lead inhibitors were able to permeate through established S. aureus biofilms and maintain their bactericidal effects.
我们最近报道了一种 GroEL/ES 抑制剂(1,N-(4-(苯并[d]噻唑-2-基硫基)-3,5-二溴-2-羟基苯甲酰胺),其对金黄色葡萄球菌的体外抗菌效果可与最后手段抗生素万古霉素相媲美。为了跟进研究,我们合成了 43 种化合物 1 类似物,以确定支架中最有效的功能基团来抑制 GroEL/ES 和杀死细菌。我们的研究结果表明,苯并噻唑和羟基对于抑制 GroEL/ES 介导的折叠功能很重要,而羟基对于抗菌效果至关重要。在细胞培养中,一些类似物在抗菌效果和对人肝、肾细胞的细胞毒性之间表现出 >50 倍的选择性指数。我们发现,MRSA 不容易在获得性耐药性测定中对先导抑制剂产生急性耐药性,并且先导抑制剂能够穿透已建立的金黄色葡萄球菌生物膜并保持其杀菌效果。