主 办:北 京 中 医 药 大 学
ISSN 1006-2157 CN 11-3574/R

JOURNAL OF BEIJIGN UNIVERSITY OF TRADITIONAL CHINE ›› 2018, Vol. 41 ›› Issue (3): 222-226.doi: 10.3969/j.issn.1006-2157.2018.03.009

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Prediction on transport properties in vivo of oligopeptides peptide in Zhima based on computer-assisted proteolysis*

Li Gongyu, Qiao Liansheng, Chen Xi, Chen Yankun, Liu Sijia, Zhang Yanling#   

  1. School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 102488, China
  • Received:2017-06-23 Online:2018-03-30 Published:2018-03-30
  • Supported by:
    *Key Discipline of Clinical Chinese Materia Medica, Key Discipline of Clinical Pharmacy of State Administration of Traditional Chinese Medicine (No. ZP0101YX001)

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.

Key words: computer-assisted proteolysis, oligopeptides peptide, Zhima (Sesame, Sesamum indicum), support vector machine, oligopeptides peptide transporter 2

CLC Number: 

  • R284.1