北京中医药大学学报2018，Vol.41Issue(3)：222-226,5.DOI:10.3969/j.issn.1006-2157.2018.03.009
基于计算机辅助水解技术的芝麻寡肽体内转运性质预测
Prediction on transport properties in vivo of oligopeptides peptide in Zhi-ma based on computer-assisted proteolysis
摘要
Abstract
Objective To predict transport properties in vivo of oligopeptides in Zhima (Sesame, Sesamum indicum) based on computer-assisted proteolysis. Methods Main protein sequences in Zhima were collected,protein simulated digestive hydrolysis was conducted with computer-assisted proteolysis, and obtained oligopeptides were taken to establish virtual structure database. A support vector machine (SVM) model of Pep T2 substrate was established. Through data treating and parameter optimization to select the bast modef for predicting Pep T2 substrate components in Zima. Results There were 346 oligopeptides in the database of Zhima oligopeptides and 45 descriptors obtained after screening. SVM model of PepT2 substrate was established and its accuracy,sensitivity and specificity were all higher than 85%. The analysis of receiver operating characteristic curve (ROC) showed that area under curve (AUC) was greater than 0.9. The prediction of the database of Zhima oligopeptides by using SVM model of PepT2 substrate showed that 36% Zhima oligopeptides had latent activities of transporting by PepT2. Conclusion A database of Zhima oligopeptides is established by using computer-assisted proteolysis. The SVM model of PepT2 substrate is used to predict transport properties of Zhima oligopeptides, and it is accuracy,stable and sensitive with high specificity. The study provides a new method for the researches on absorption properties of oligopeptides components in Chinese materia medica.关键词
计算机辅助水解/寡肽/芝麻/支持向量机/寡肽转运蛋白2Key words
computer-assisted proteolysis/oligopeptides peptide/Zhima (Sesame/Sesamum indicum)/support vector machine/oligopeptides peptide transporter 2分类
医药卫生引用本文复制引用
李贡宇,乔连生,陈茜,陈艳昆,刘思佳,张燕玲..基于计算机辅助水解技术的芝麻寡肽体内转运性质预测[J].北京中医药大学学报,2018,41(3):222-226,5.基金项目
国家自然科学基金项目(No.81573831,No.81173522)NationalNaturalScienceFoundationofChina(No.81573831,No.81173522) （No.81573831,No.81173522）
