摘要
人工化学合成了51条三肽,测定了其锌螯合活性,形成待测数据库.分别采用18种氨基酸描述符对三肽序列进行表征,利用偏最小二乘法进行统计分析.结果表明,3种氨基酸描述符对应的定量构效关系(QSAR)模型的相关系数达到建模要求,描述符分别为FASGAI,Z和C,其中描述符FASGAI最优,R^2=0.8225,Q^2=0.5818,RMSEE=0.1628,Q^2ext=0.6760,RMSEP=0.2499.进一步分析描述符FASGAI所构建的模型发现,在三肽序列中,氨基酸位置对三肽锌螯合活性的影响力大小顺序为N_3>N_2>N_1,同时,多肽各位置上氨基酸残基的立体属性主要影响其螯合活性.
51 Tripeptides were synthesized and the zinc chelating activities were determined,which formed the database.Then those tripeptides were statistically analysed using 18 amino acid descriptors and partial least squares method.Results showed that the correlation coefficients of the quantitative structure-activity relationship（QSAR）models based on 3 amino acids descriptors met the requirements,which were the descriptor FASGAI,Z and C.And the descriptor FASGAI was the best with R^2=0.8225,Q^2=0.5818,RMSEE=0.1628,Q_（ext）~2=0.6760,RMSEP=0.2499.Further analysis of the model on descriptor FASGAI revealed that the influence of amino acid position in polypeptide on the zinc chelating activity was N_3N_2N_1.Meanwhile,the bulky properties of amino acid residues influenced the zinc chelating activity of tripeptides.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2018年第2期234-240,共7页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:31401620)
安徽省自然科学基金(批准号:1508085QC54)
安徽省农业科学院学科建设项目(批准号:16A1234)资助~~
关键词
菜籽源
锌螯合肽
定量构效关系
Rapeseed protein
Zinc chelating peptide
Quantitative structure-activity relationship
