Comparison of two docking methods for peptide-protein interactions.

• Autores: Qiuying Yu, Fangyu Wang, Xiaofei Hu, Guangxu Xing, Ruiguang Deng, Junqing Guo, Anchun Cheng, Jing Wang, Junfang Hao, Dong Zhao, Man Teng, Gaiping Zhang
• Localización: Journal of the science of food and agriculture, ISSN 0022-5142, Vol. 98, Nº 10, 2018, págs. 3722-3727
• Idioma: inglés
• Texto completo no disponible (Saber más ...)
• Resumen

  • The importance of peptides in regulatory interactions has caused peptide-protein docking to attract the attention of many researchers. A variety of methods for molecular modeling of peptide-protein docking, such as local search and global search, are currently used.; Results: The interactions of 11 peptides and CSFV E2 protein were evaluated by the GalaxyPepDock and FlexX/ SYBYL programs, respectively. The assessment scores of all the peptides were correlated with their KD values. The final results showed that a moderate correlation coefficient was represented between KD values and CScores of predicted models by FlexX/ SYBYL.; Conclusion: Our results demonstrate that considering the flexibility of the peptide is better than searching for more potential binding sites on the target protein surface while performing peptide-protein molecular docking. These data provide reasonable evidence for the molecular design of peptides and guidance for the functional assignment of target proteins. © 2018 Society of Chemical Industry.; © 2018 Society of Chemical Industry.