Wu Hongxi, Liu Yalan, Guo Mingrong, Xie Jingli, Jiang XiaMin
School of Marine Science, Ningbo Univ, Ningbo, 315211, P.R. China; Zhejiang Key Lab of Exploitation and Preservation of Coastal Bio-resource, Wenzhou, 325005, PR. China.
J Food Sci. 2014 Sep;79(9):C1635-42. doi: 10.1111/1750-3841.12559. Epub 2014 Aug 23.
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 IC(50) was found, Libdock score = 10.063 log(1/IC(50)) + 68.08 (R(2) = 0.62). The credibility of the relationship was confirmed by testing the coincidence of the estimated log(1/IC(50)) and measured log(1/IC(50)) (IC(50) is 50% inhibitory concentration toward ACE, in μmol/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 IC(50) estimation tool and virtual screening method for small ACE inhibitory peptides.
食物中的天然小肽已被证明是调节血压的血管紧张素I转换酶（ACE）的有效抑制剂。传统的ACE抑制肽筛选方法既耗时又费钱，相反，通过计算的虚拟筛选方法可以打破这些限制。我们借助Discovery Studio 3.5软件的Libdock模块建立了一种虚拟筛选方法来获得ACE抑制肽。发现Libdock评分与实验IC50之间存在显著关系，Libdock评分 = 10.063 log(1/IC50) + 68.08（R2 = 0.62）。通过测试从一种海鲜海地瓜虚拟水解和筛选出的5种合成ACE抑制肽的估计log(1/IC50)与测量的log(1/IC50)（IC50是以μmol/L为单位对ACE的50%抑制浓度）的一致性，证实了这种关系的可信度。因此，Libdock方法是一种用于小ACE抑制肽的有效IC50估计工具和虚拟筛选方法。
