摘要
为了深入研究燕麦多肽中可能发挥降血糖功能的活性多肽分子,本文首先从文献中调研了从燕麦中提取鉴定得到的多肽,构建了对应的燕麦多肽数据库,并基于DPP4蛋白对多肽数据库进行了虚拟筛选.随后,针对筛选获得的6个多肽分别进行了100 ns的分子动力学模拟.从模拟之后稳定结合的构象分析了不同多肽分子与DPP4的相互作用信息,并分别计算了不同多肽分子与DPP4的结合自由能.结果表明,从燕麦多肽数据库中筛选得到的多肽可以与DPP4蛋白稳定结合,其中2个多肽分子与DPP4的亲和力相对较强.本文得到的多肽分子可以作为后续DPP4抑制剂设计和改造的先导分子,燕麦多肽数据库也可用于研究燕麦的其他生物学功能.
To further study the active peptide molecules in oats that may exert a hypoglycemic function,it was first investigated the oat peptides extracted and identified from the literature,constructed the corresponding oat peptide database,and screened the peptide database based on DPP4 proteins.Subsequently,100 ns of molecular dynamics simulations were performed for each of the six peptides obtained through the screening.The interaction information between different peptide molecules and DPP4 was analyzed from the stable binding conformations after simulation,and the binding free energy of different peptide molecules and DPP4 was calculated respectively.The results show that the peptide molecules obtained from the virtual screening can all stably bind to the DPP4 protein,and two of the peptide molecules have relatively strong affinity for DPP4.The peptide molecules obtained here can serve as lead molecules for the subsequent design and modification of DPP4 inhibitors,and the oat peptide database can also be used to study other biological functions of oat.
作者
许丽佳
李正文
董宏波
曹力心
杜文义
XULi-Jia;LI Zheng-Wen;DONG Hong-Bo;CAO Li-Xin;DU Wen-Yi(School of pharmacy,Chengdu University,Chengdu 610106,China;Chengdu Like Technology Co.,Ltd.,Chengdu 610106,China)
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2023年第6期202-211,共10页
Journal of Sichuan University(Natural Science Edition)
基金
农业农村部杂粮加工重点实验室开放课题(2021CC006)
成都大学人才培养质量和教学改革项目(cdjgb2022146)。
关键词
燕麦多肽
多肽数据库
虚拟筛选
分子动力学模拟
糖尿病
Oat peptides
Peptie database
Virtual screening
Molecular dynamics simulation
Diabetes
