Langsdorf Erik F, Malikzay Asra, Lamarr William A, Daubaras Dayna, Kravec Cynthia, Zhang Rumin, Hart Richard, Monsma Frederick, Black Todd, Ozbal Can C, Miesel Lynn, Lunn Charles A
Department of Antimicrobial Therapy, Schering-Plough Research Institute, Kenilworth, New Jersey 07033, USA.
J Biomol Screen. 2010 Jan;15(1):52-61. doi: 10.1177/1087057109355319. Epub 2009 Dec 17.
A high-throughput mass spectrometry assay to measure the catalytic activity of UDP-3-O-(R-3-hydroxymyristoyl)-N-acetylglucosamine deacetylase, LpxC, is described. This reaction is essential in the biosynthesis of lipopolysaccharide (LPS) of gram-negative bacteria and is an attractive target for the development of new antibacterial agents. The assay uses the RapidFire mass spectrometry platform to measure the native LpxC substrate and the reaction product and thereby generates a ratiometric readout with minimal artifacts due to detection interference. The assay was robust in a high-throughput screen of a library of more than 700,000 compounds arrayed as orthogonal mixtures, with a median Z' factor of 0.74. Selected novel inhibitors from the screening campaign were confirmed as binding to LpxC by biophysical measurements using a thermal stability shift assay. Some inhibitors showed whole-cell antimicrobial activity against a sensitive strain of Escherichia coli with reduced LpxC activity (strain D22; minimum inhibitory concentrations ranging from 0.625-20 microg/mL). The results show that mass spectrometry-based screening is a valuable high-throughput screening tool for detecting inhibitors of enzymatic targets involving difficult to detect reactions.
本文描述了一种用于测量UDP-3-O-(R-3-羟基肉豆蔻酰)-N-乙酰葡糖胺脱乙酰酶(LpxC)催化活性的高通量质谱分析方法。该反应在革兰氏阴性菌脂多糖(LPS)的生物合成中至关重要,是开发新型抗菌药物的一个有吸引力的靶点。该分析方法使用RapidFire质谱平台来测量天然LpxC底物和反应产物,从而产生一个因检测干扰而具有最小假象的比率读数。在对超过700,000种化合物组成的正交混合物库进行的高通量筛选中,该分析方法表现稳健,中位Z'因子为0.74。通过使用热稳定性变化分析的生物物理测量,确认了从筛选活动中选出的新型抑制剂与LpxC结合。一些抑制剂对LpxC活性降低的大肠杆菌敏感菌株(D22菌株;最低抑菌浓度范围为0.625 - 20微克/毫升)显示出全细胞抗菌活性。结果表明,基于质谱的筛选是一种有价值的高通量筛选工具,可用于检测涉及难以检测反应的酶靶点抑制剂。