Activity prediction and molecular mechanism of bovine blood derived angiotensin I-converting enzyme inhibitory peptides

PloS One
Ting ZhangJingbo Liu

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.

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Methods Mentioned

BETA
Enzyme

Software Mentioned

DS
Peptide Cutter
Accelrys Discovery Studio
CHARMm
WTQRF

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