Comparison of two docking methods for peptide-protein interactions

文献类型： 外文期刊

第一作者： Yu, Qiuying

作者： Yu, Qiuying;Cheng, Anchun;Zhang, Gaiping;Yu, Qiuying;Wang, Fangyu;Hu, Xiaofei;Xing, Guangxu;Deng, Ruiguang;Guo, Junqing;Wang, Jing;Hao, Junfang;Zhao, Dong;Teng, Man;Zhang, Gaiping;Zhang, Gaiping;Zhang, Gaiping

作者机构：

关键词： peptide-protein docking; K-D value; estimated accuracy; CScore

期刊名称：JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE （ 影响因子：3.638； 五年影响因子：3.802 ）

ISSN： 0022-5142

年卷期： 2018 年 98 卷 10 期

页码：

收录情况： SCI

摘要： BACKGROUNDThe 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. RESULTSThe 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 K-D values. The final results showed that a moderate correlation coefficient was represented between K-D values and CScores of predicted models by FlexX/ SYBYL. CONCLUSIONOur 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. (c) 2018 Society of Chemical Industry

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