基于生物信息学,QSAR及分子对接的菜籽ACE抑制肽筛选
Screening of angiotensin I-converting enzyme inhibitory peptides from rapeseed by bioinformatics, QSAR and molecular docking
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摘要: 本研究的目的是筛选菜籽蛋白来源的高活性ACE抑制肽。研究中先是利用生物信息学工具对菜籽蛋白进行计算机辅助酶解,建立样品肽集,再运行QSAR模型预测IC50值进行初筛,而后结合NANO-Q-TOF质谱技术寻找出6条目标多肽,并将目标多肽与ACE的Zn2+活性中心进行水合分子对接,结果表明多肽GRD具有高活性,其预测IC50为7.54μmol/L,是一条未报道的新ACE抑制肽,对ACE的Zn2+活性中心形成竞争性抑制。序列比对结果显示,GRD的来源蛋白是一种Napin蛋白（oleosin-like protein,NCBI中ID:ABD14345）,其胃蛋白酶Pepsin酶切位点为ABD14345/50。Abstract: The purpose of this study was to screen ACE inhibitory peptides with high activity from rapeseed protein hydrolyzate.Firstly a peptide library was established through in-silico hydrolysis on rapeseed protein, and the IC50 values were predicted by the QSAR model. Then six target peptides were found with the combined use of NANO-Q-TOF mass spectrometry. Finally the target peptides were hydrated molecular docked with the Zn2 +active sites of ACE.The results indicated that the peptides GRD, with a predicted IC50 of 7.54μmol /L, showed high ACE inhibitory activity, and it was a new unreported ACE inhibitory peptide which formed competitive inhibition of the Zn2 +active center on ACE. Sequence alignment showed the source protein of GRD was a Napin protein ( oleosin-like protein, NCBI in ID: ABD14345) , and the Pepsin cleavage sites for GRD was ABD14345/50.
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