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Title: A new QSAR model, for angiotensin I-converting enzyme inhibitory oligopeptides
Authors: Sagardia, Iban; Roa-Ureta, Ruben H.; Bald, Carlos
Citation: FOOD CHEMISTRY, 2013, 136, 1370-1376
Abstract: A new quantitative structure activity relationship (QSAR) model is established for oligopeptides that inhibit angiotensin I-converting enzyme (ACE). Information concerning the C-terminal pentapeptide is considered to describe the peptide structure in the model. A database is constructed, with 263 ACE inhibitory peptides and 38 physicochemical descriptors, abstracted from the published literature. The model is generated through a generalised linear model, with a gamma distribution that yields a coefficient of determination of 94.4\%. The whole C-terminal pentapeptide information is a determinant for modelling the ACE inhibition activity of oligopeptides. Starting from the C-terminus, the C-1 position is the most relevant position in the model; this is followed by position C-4. In C-1, there is a preference for aliphatic and tiny residues. However, in the C-4 position, the model indicates a clear preference for bulky hydrophobic amino acids and for sulphur-containing amino acids. Due to its good predictive capability, this model could be used as a tool for identifying and prioritizing the potential ACE inhibitory peptides present in a complex matrix. (C) 2012 Elsevier Ltd. All rights reserved.
Issue Date: 2013
Type: Article
Language: English
DOI: 10.1016/j.foodchem.2012.09.092
ISSN: 0308-8146
Funder: Department of Environment, Territorial Planning, Agriculture and Fisheries
Industry, Trade and Tourism Department of the Basque Government
Appears in Publication types:Artículos científicos

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