Decoding the Structural Basis For Carbapenem Hydrolysis By Class A β-lactamases: Fishing For A Pharmacophore

药效团 化学 碳青霉烯 垂钓 班级(哲学) 解码方法 水解 生物化学 组合化学 计算生物学 计算机科学 生物 渔业 抗生素 人工智能 算法
作者
Donatella Tondi,Simon Cross,Alberto Venturelli,Maria Paola Costi,Gabriele Cruciani,Francesca Spyrakis
出处
期刊:Current Drug Targets [Bentham Science]
卷期号:17 (9): 983-1005 被引量:28
标识
DOI:10.2174/1389450116666151001104448
摘要

Nowadays clinical therapy witnesses a challenging bacterial resistance limiting the available armament of antibiotics. Over the decades strains resistant to all antibiotics have been selected while medicinal chemists were not able to develop agents capable of destroying them or to prevent their extension. In particular, carbapenem-resistant Enterobacteriaceae (CRE), representing one of the most common human pathogens, have been reported with increased frequency since their first identification twenty years ago. The enterobacterial carbapenemases differ from the extended spectrum β-lactamases (ESBL) in their ability to hydrolyze β-lactams, cephalosporins and most importantly monobactams and carbapenems. They are progressively spreading throughout the world, therefore leaving no effective β-lactam to cure bacterial infections. Several BLs-carbapenemase Xray structures have been determined making these enzymes attractive targets for structure-based drug design studies. However, very little has been done so far to powerfully address the inhibitor design issues for this emerging type of BLs. Here, we focus on the structural basis for molecular recognition and for broad spectrum activity of class A carbapenemases: based on available 3-dimensional structural information we identify a theoretical pharmacophoric model as a starting point for the development of needed carbapenemases inhibitors.
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