Predictive modelling of angiotensin converting enzyme inhibitory dipeptides

被引：67

作者：

Norris, Roseanne ^{[1
]}

Casey, Fergal ^{[2
,3
]}

FitzGerald, Richard J. ^{[1
]}

Shields, Denis ^{[2
,3
]}

Mooney, Catherine ^{[2
,3
]}

机构：

[1] Univ Limerick, Dept Life Sci, Limerick, Ireland

[2] Univ Coll Dublin, Complex & Adapt Syst Lab, Conway Inst Biomol & Biomed Res, Dublin 2, Ireland

[3] Univ Coll Dublin, Sch Med & Med Sci, Dublin 2, Ireland

来源：

FOOD CHEMISTRY | 2012年 / 133卷 / 04期

基金：

爱尔兰科学基金会;

关键词：

ACE inhibition; Dipeptides; Predictive modelling; AutoDock Vina; Intestinal stability; STRUCTURAL REQUIREMENTS; FOOD PROTEINS; PEPTIDES; BINDING; DOCKING; TOOL;

D O I：

10.1016/j.foodchem.2012.02.023

中图分类号：

O69 [应用化学];

学科分类号：

070301 [无机化学];

摘要：

The ability of docking to predict angiotensin converting enzyme (ACE) inhibitory dipeptide sequences was assessed using AutoDock Vina. All potential dipeptides and phospho-dipeptides were docked and scored. Peptide intestinal stability was assessed using a prediction amino acid clustering model. Selected dipeptides, having AutoDock Vina scores <= -8.1 and predicted to be 'stable' intestinally, were characterised. using LIGPLOT and for ACE-inhibitory potency. Two newly identified ACE-inhibitory dipeptides, Asp-Trp and Trp-Pro, having Vina scores of -8.3 and -8.6 gave IC50 values of 258 +/- 4.23 and 217 +/- 15.7 mu M, respectively. LIGPLOT analysis indicated no zinc interaction for these dipeptides. Phospho-dipeptides were predicted to have a good affinity for ACE. However, the experimentally determined IC50 results did not correlate since, for example, Trp-pThr and Pro-pTyr, having Vina scores of -8.5 and -8.1, respectively, displayed IC50 values of >500 mu M. While docking allowed identification of new ACE inhibitory dipeptides, it may not be a fully reliable predictive tool in all cases. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：1349 / 1354

页数：6

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