A new QSAR model, for angiotensin I-converting enzyme inhibitory oligopeptides.

Iban Sagardia, Rubén H Roa-Ureta, Carlos Bald

AZTI-Tecnalia, Bizkaia Technology Park, Astondo Bidea, 609 Building, 48160 Derio, Spain. isagardia@azti.es

Food chemistry 2013 Feb 15

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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. Copyright © 2012 Elsevier Ltd. All rights reserved.

Citation

Iban Sagardia, Rubén H Roa-Ureta, Carlos Bald. A new QSAR model, for angiotensin I-converting enzyme inhibitory oligopeptides. Food chemistry. 2013 Feb 15;136(3-4):1370-6