计算机模拟纳豆源多肽与DPP-IV和SARS-CoV-2Mpro的相互作用  

Computer Simulation of Interaction of Natto-derived Peptides with DPP-IV and SARS-CoV-2 Mpro

作　　者：曾巧辉 郭槟勇 高立芳 黄燕燕 王敬敬 曾新安 彭名军[3] ZENG Qiaohui;GUO Binyong;GAO Lifang;HUANG Yanyan;WANG Jingjing;ZENG Xin'an;PENG Mingjun(Guangdong Provincial Key Laboratory of Intelligent Food Manufacturing,School of Food Science and Engineering,Foshan University,Foshan 528225,China;School of Food Science and Engineering,South China University of Technology,Guangzhou 510640,China;Guangzhou Institute for Food Control,Guangzhou 511400,China)

机构地区：[1]佛山科学技术学院食品科学与工程学院,广东省食品智能制造重点实验室,广东佛山528225 [2]华南理工大学食品科学与工程学院,广东广州510640 [3]广州市食品检验所,广东广州511400

出　　处：《现代食品科技》2023年第6期142-153,共12页Modern Food Science and Technology

基　　金：广东省科技创新战略专项资金(2022B1212010015);广东省基础与应用基础研究基金(2020A1515110326);广东省市场监督管理局科研攻关项目(2022CS01);广东省教育厅特色创新项目(2022KTSCX120)。

摘　　要：兼具糖尿病的新型冠状病毒肺炎(Corona Virus Disease2019,COVID-19)患者病死率明显偏高,抑制Ⅱ型糖尿病关键酶二肽基肽酶4(DPP-IV)和新冠肺炎病毒主蛋白酶(SARS-CoV-2 Mpro)的活性能缓解相应的病症。该研究采用UniProt、NCBI和PDB数据库检索纳豆蛋白,基于BIOPBP-UWM数据库开展计算机模拟胃肠道蛋白酶(胃蛋白酶、胰蛋白酶和胰凝乳蛋白酶)水解纳豆蛋白的研究,最后利用分子对接技术分别研究纳豆蛋白源多肽与DPP-IV和SARS-CoV-2 Mpro的结合能力,分析参与相互作用的氨基酸残基与分子作用力类型。结果发现,糖转运蛋白与两种酶具有良好的结合效果。特别地,序列为ISQPR、TIPVR和STVTR的多肽对两种酶都具有较高的结合分数(≤-130),被鉴定为DPP-IV和SARS-CoV-2Mpro的双重抑制肽。因此,纳豆蛋白具有缓解Ⅱ型糖尿病病症和作为新型冠状病毒感染病人营养补充剂的潜力。People with diabetes have a significantly higher mortality rate of coronavirus disease 2019(COVID-19)than the general population,and the symptoms can be alleviated by inhibiting the activity of the key enzyme of type 2 diabetes,dipeptidyl peptidase-4(DPP-IV),which is the main protease of severe acute respiratory syndrome coronavirus 2(SARS-CoV-2 Mpro).The UniProt,NCBI,and PDB databases were used to search the natto protein.Based on the BIOPBP-UWM database,a computer simulation of the hydrolysis of natto proteins by gastrointestinal proteases(pepsin,trypsin,and chymotrypsin)was conducted.Finally,molecular docking technology was used to study the ability of natto-protein-derived polypeptides to bind to DPP-IV and SARS-CoV-2 Mpro,and the amino acid residues involved in the interaction and the type of molecular forces were analyzed.The sugar transporters were found to strongly bind with the two enzymes.In particular,peptides with the sequences ISQPR,TIPVR,and STVTR had high binding scores(≤-130)for both enzymes and,therefore,were identified as inhibitory peptides of both DPP-IV and SARS-CoV-2 Mpro.Thus,natto protein has the potential to alleviate the symptoms of type 2 diabetes and be used as a nutritional supplement for people infected with COVID-19.

关 键 词：二肽基肽酶-IV 新冠肺炎主蛋白酶 纳豆蛋白 营养补充 

分 类 号：TS201.2[轻工技术与工程—食品科学] TP391.9[轻工技术与工程—食品科学与工程]