title: Computer aided screening of potent inhibitor compounds against inhibitor resistant TEM β-lactamase mutants from traditional Chinese medicine.
abstract: Inhibitor-resistant TEM (IRT) type β-lactamase mutation is largely known. Therefore, it is of interest to identify new yet improved leads against IRT from traditional Chinese medicine. Hence, we screened more than 10,000 compounds from Chinese medicine (tcm@taiwan database) with mutant molecular IRT models through docking techniques. This exercise identified compounds affeic acid, curcumin, salvianolic acid E, ferulic acid and p-coumaric acid with high binding score with the mutants. This was further validated in vitro where salvianolic acid E combined with cefoperazone and sulbactam effectively inhibit the R244S mutant.
authors: College of Pharmaceutical Sciences, Southwest University, Chongqing, China.
authors: Qifeng
authors: Q
authors: Zhu
authors: College of Pharmaceutical Sciences, Southwest University, Chongqing, China.
authors: Yanxia
authors: Y
authors: Yin
authors: College of Pharmaceutical Sciences, Southwest University, Chongqing, China.
authors: Hanjie
authors: H
authors: Liu
authors: College of Pharmaceutical Sciences, Southwest University, Chongqing, China.
authors: Jinhong
authors: J
authors: Tian
keywords: Chinese traditional medicines; docking; mutants; β-lactamase