基于生物信息学稻米半胱氨酸蛋白酶抑制剂来源生物活性肽的虚拟筛选及分子对接研究  

In silico Identification and Molecular Docking Study of Bioactive Peptides Derived from Rice Oryzacystatins Using Integrated Bioinformatics Approaches

作　　者：石嘉怿[1] 梁富强 张太 张冉 Shi Jiayi;Liang Fuqiang;Zhang Tai;Zhang Ran(College of Food Science&Engineering,NanJing University of Finance&Economics,Nanjing 210023)

机构地区：[1]南京财经大学食品科学与工程学院,南京210023

出　　处：《中国粮油学报》2021年第2期1-8,共8页Journal of the Chinese Cereals and Oils Association

基　　金：“十三五”国家重点研发计划(2016YFD0401604-3)。

摘　　要：稻米半胱氨酸蛋白酶抑制剂(Oryzacystatin, OC)是除贮藏蛋白外一类重要的稻米蛋白,为筛选稻米OC来源的生物活性肽,以稻米OC蛋白质序列为对象进行生物信息学分析和计算机辅助酶解,建立OC蛋白虚拟模拟胃肠道消化产物的肽数据库,预测其生物活性肽序列。进一步结合分子对接虚拟筛选具有结合潜力的活性肽并探讨其与靶蛋白的结合位点及作用方式。生物信息学分析表明稻米OC蛋白与大豆球蛋白和稻米谷蛋白类似也是生物活性肽的潜在优良来源;经人体消化酶虚拟水解后能够产生的肽段活性以ACE和DPP-Ⅳ抑制为主。分子对接表明虚拟消化产生的2种新的三肽TDW和AGR均能与ACE和DPP-Ⅳ活性部位的关键氨基酸残基形成分子间相互作用,对ACE和DPP-Ⅳ具有潜在的抑制作用。The aim of this study was to identify potential bioactive peptide sequences from rice cystatins(Oryzacystatin, OC), which was an important kind of rice proteins in addition to rice storage proteins. In this study, after the bioinformatic analysis and in silico digestion of rice OC protein sequences, a peptide library a peptide database for OC protein simulating the gastrointestinal digestive products was established to predict potential bioactive peptide sequences. Furthermore, molecular docking was carried out to screen the most potent bioactive peptides with high binding capacity and investigate their binding site and binding mechanism with target protein. Bioinformatic analysis showed that rice OC sequences protein, soybean glycinin and rice glutelin were excellent sources of bioactive peptides Peptides with ACE and DPP-Ⅳ inhibitory activity were the main bioactive peptides after in silico digestion. Molecular docking results illustrated that two novel tripeptides, TDW and AGR, could interact with the key amino acid residues within the active sites of ACE and DPP-Ⅳ, indicating that they were potential inhibitors.

关 键 词：生物活性肽 半胱氨酸蛋白酶抑制剂 虚拟筛选 血管紧张素转换酶 二肽基肽酶-4 

分 类 号：TS201.4[轻工技术与工程—食品科学]