title: A new QSAR model, for angiotensin I-converting enzyme inhibitory oligopeptides.
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.
authors.affiliation: AZTI-Tecnalia, Bizkaia Technology Park, Astondo Bidea, 609 Building, 48160 Derio, Spain. isagardia@azti.es
authors.forename: Iban
authors.initials: I
authors.lastname: Sagardia
authors.forename: Rubén H
authors.initials: RH
authors.lastname: Roa-Ureta
authors.forename: Carlos
authors.initials: C
authors.lastname: Bald
mesh_terms: D000806:Angiotensin-Converting Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D007700:Kinetics; D008962:Models, Theoretical; D009842:Oligopeptides / Q000737:chemistry* / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000806:Angiotensin-Converting Enzyme Inhibitors; D009842:Oligopeptides