文献类型：期刊文献

英文题名：A Virtual Screening Method for Inhibitory Peptides of Angiotensin I-Converting Enzyme

作者：Wu, Hongxi[1,3];Liu, Yalan[2];Guo, Mingrong[2];Xie, Jingli[2];Jiang, XiaMin[1]

机构：[1]Ningbo Univ, Sch Marine Sci, Ningbo 315211, Zhejiang, Peoples R China;[2]E China Univ Sci & Technol, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China;[3]Zhejiang Key Lab Exploitat & Preservat Coastal Bi, Wenzhou 325005, Peoples R China

年份：2014

卷号：79

期号：9

起止页码：C1635

外文期刊名：JOURNAL OF FOOD SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000342757800004)】；

基金：This work was supported by "Natl. Natural Science Foundation of China (Nr. 31301413)," "Natl. Major Science and Technology Projects of China (Nr. 2012ZX09304009)," and "the Fundamental Research Funds for the Central Universities," P.R. China.

语种：英文

外文关键词：Angiotensin I-converting enzyme; ACE inhibitory peptide; Libdock; virtual screening; docking

摘要：Natural small peptides from foods have been proven to be efficient inhibitors of Angiotensin I-converting enzyme (ACE) for the regulation of blood pressure. The traditional ACE inhibitory peptides screening method is both time consuming and money costing, to the contrary, virtual screening method by computation can break these limitations. We establish a virtual screening method to obtain ACE inhibitory peptides with the help of Libdock module of Discovery Studio 3.5 software. A significant relationship between Libdock score and experimental IC50 was found, Libdock score = 10.063 log(1/IC50) + 68.08 (R-2 = 0.62). The credibility of the relationship was confirmed by testing the coincidence of the estimated log(1/IC50) and measured log(1/IC50) (IC50 is 50% inhibitory concentration toward ACE, in mu mol/L) of 5 synthetic ACE inhibitory peptides, which was virtual hydrolyzed and screened from a kind of seafood, Phascolosoma esculenta. Accordingly, Libdock method is a valid IC50 estimation tool and virtual screening method for small ACE inhibitory peptides.