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Title |
Computer aided screening of potent inhibitor compounds against inhibitor resistant TEM β-lactamase mutants from traditional Chinese medicine |
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Authors |
Qifeng Zhu*,Yanxia Yin,Hanjie Liu & Jinhong Tian |
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Affiliation |
College of Pharmaceutical Sciences, Southwest University, Chongqing, China
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qifeng900627@sina.com; *Corresponding author
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Article Type |
Hypothesis
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Date |
Received October 23, 2014; Accepted November 12, 2014; Published December 31, 2014
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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.
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Keywords |
β-lactamase, mutants, docking, Chinese traditional medicines
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Citation |
Zhu et al.
Bioinformation 10(12): 750-756 (2014) |
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Edited by |
P Kangueane
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ISSN |
0973-2063
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Publisher |
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License |
This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License. |