title: A virtual screening method for inhibitory peptides of Angiotensin I-converting enzyme.
abstract: 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.
authors.affiliation: 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.
authors.forename: Hongxi
authors.initials: H
authors.lastname: Wu
authors.forename: Yalan
authors.initials: Y
authors.lastname: Liu
authors.forename: Mingrong
authors.initials: M
authors.lastname: Guo
authors.forename: Jingli
authors.initials: J
authors.lastname: Xie
authors.forename: XiaMin
authors.initials: X
authors.lastname: Jiang
mesh_terms: D000806:Angiotensin-Converting Enzyme Inhibitors / Q000737:chemistry*; D000818:Animals; D020134:Catalytic Domain; D004353:Drug Evaluation, Preclinical; D057075:Enzyme Assays; D062105:Molecular Docking Simulation; D009842:Oligopeptides / Q000737:chemistry*; D010455:Peptides / Q000494:pharmacology; D007703:Peptidyl-Dipeptidase A / Q000737:chemistry*; D011817:Rabbits
chemical_list: D000806:Angiotensin-Converting Enzyme Inhibitors; D009842:Oligopeptides; D010455:Peptides; C010980:hippuryl-histidyl-leucine; D007703:Peptidyl-Dipeptidase A
keywords: ACE inhibitory peptide; Angiotensin I-converting enzyme; Libdock; docking; virtual screening