title: Activity prediction and molecular mechanism of bovine blood derived angiotensin I-converting enzyme inhibitory peptides.
abstract: Development of angiotensin I-converting enzyme (ACE, EC 3.4.15.1) inhibitory peptides from food protein is under extensive research as alternative for the prevention of hypertension. However, it is difficult to identify peptides released from food sources. To accelerate the progress of peptide identification, a three layer back propagation neural network model was established to predict the ACE-inhibitory activity of pentapeptides derived from bovine hemoglobin by simulated enzyme digestion. The pentapeptide WTQRF has the best predicted value with experimental IC50 23.93 μM. The potential molecular mechanism of the WTQRF / ACE interaction was investigated by flexible docking.
authors.affiliation: Laboratory of Nutrition and Functional Food, Jilin University, Changchun, Jilin, China.
authors.forename: Ting
authors.initials: T
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Food Science and Technology, Nanchang University, Nanchang, Jiangxi, China.
authors.forename: Shaoping
authors.initials: S
authors.lastname: Nie
authors.affiliation: Laboratory of Nutrition and Functional Food, Jilin University, Changchun, Jilin, China.
authors.forename: Boqun
authors.initials: B
authors.lastname: Liu
authors.affiliation: Laboratory of Nutrition and Functional Food, Jilin University, Changchun, Jilin, China.
authors.forename: Yiding
authors.initials: Y
authors.lastname: Yu
authors.affiliation: Laboratory of Nutrition and Functional Food, Jilin University, Changchun, Jilin, China.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Laboratory of Nutrition and Functional Food, Jilin University, Changchun, Jilin, China.
authors.forename: Jingbo
authors.initials: J
authors.lastname: Liu
mesh_terms: D000595:Amino Acid Sequence; D000806:Angiotensin-Converting Enzyme Inhibitors / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D000818:Animals; D020134:Catalytic Domain; D002417:Cattle; D019295:Computational Biology; D006454:Hemoglobins / Q000737:chemistry*; D020128:Inhibitory Concentration 50; D062105:Molecular Docking Simulation; D016571:Neural Networks, Computer; D009842:Oligopeptides / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D007703:Peptidyl-Dipeptidase A / Q000737:chemistry / Q000378:metabolism*; D059748:Proteolysis / Q000187:drug effects; D011817:Rabbits
chemical_list: D000806:Angiotensin-Converting Enzyme Inhibitors; D006454:Hemoglobins; D009842:Oligopeptides; D007703:Peptidyl-Dipeptidase A