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Molecular Mechanisms of Several Novel Dipeptides with Angiotensin-I-converting Enzyme Inhibitory Activity from In-silico Screening of Silkworm Pupae Protein

文献类型： 外文期刊

作者： Wang, Wei 1 ; Zhang, Yu 1 ; Wang, Nan 2 ; Zhu, Zuoyi 1 ;

作者机构： 1.Zhejiang Acad Agr Sci, Inst Qual & Stand Agr Prod, Hangzhou, Zhejiang, Peoples R China

2.Zhejiang Shuren Univ, Coll Biol & Environm Engn, Hangzhou, Zhejiang, Peoples R China

关键词： Angiotensin-I-converting enzyme;in silico;molecular mechanism;screening;silkworm pupae

期刊名称：CURRENT PHARMACEUTICAL BIOTECHNOLOGY （ 影响因子：2.837； 五年影响因子：2.626 ）

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收录情况： SCI

摘要： An in silico screening method for novel dipeptides from a dipeptide training set was performed. A 3D pharmacophore model with three H-bond acceptor projections (Acc2), and one H-bond donor projection (Don2) was obtained. To validate the pharmacophore model, a test set containing 10 reported dipeptides was screened and all were found to be bioactive. Eleven novel dipeptides (IF, GD, DA, TE, TA, ES, SS, ST, SD, QD, QE) from the silkworm pupae protein peptide database were predicted to have ACE inhibitory bioactivity. The interaction mechanisms of the dipeptides with the ACE active pocket were elucidated by molecule docking, and besides involving interaction bonds, the interaction force equipoise of the peptides was also an important factor in their bioactivity.

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