一种新氨基酸描述符用于ACE抑制肽QSAR研究

发布时间：2018-01-11 00:30

本文关键词：一种新氨基酸描述符用于ACE抑制肽QSAR研究　出处：《精细化工》2016年05期 　论文类型：期刊论文

【摘要】：从20种天然氨基酸的41个分子轮廓指数(randic molecular profiles,R)、44个分子特征值指数(eigenvalue based indices,E)和47个分子运转路径数目(walk and path counts,W)分别进行主成分分析,得出1种新的氨基酸描述符(scores vector of R,E,W-SVREW)。将其应用于血管紧张素转化酶(ACE)抑制二肽、三肽、四肽、九肽结构表征,应用多元线性回归建立定量构效关系模型,同时采用内部与外部双重验证的方法验证模型的稳定性。所建ACE抑制二肽、三肽、四肽、九肽的模型复相关系数(R_(cum)~2)、留一法(LOO)交互校验复相关系数(R_(cv)~2)和外部样本校验相关系数(Q_(ext)~2)分别为:0.907、0.791、0.633;0.831、0.603、0.723;0.834、0.668、0.718;0.964、0.853、0.948。经研究表明:SVREW描述符应用于ACE抑制肽结构表征所建模型稳定性与预测能力均较好。
[Abstract]:A total of 41 molecular contours of 20 natural amino acids were obtained from the molecular profile index (molecular). 44 molecular eigenvalue indices (eigenvalue based indices). E) and the number of the 47 molecular pathways walk and path counts W) for principal component analysis, respectively. A new amino acid descriptor, scores vector of Rhizoma VREWN, was obtained. It was applied to angiotensin converting enzyme (ACE-ACE) to inhibit dipeptide and tripeptide. The quantitative structure-activity relationship model was established by multiple linear regression. The stability of the model was verified by internal and external double validation. The ACE was used to inhibit dipeptide, tripeptide and tetrapeptide. The complex correlation coefficient of the model of nine peptides is 2). The correlation coefficient of cross check and external sample verification is 0. 907 / 0.791, and that of external sample is 0. 907 / 0.791, respectively. 0.633; 0.831C 0.603U 0.723; 0.834-0. 668, 0.718; The results showed that the structure of the ACE inhibitory peptide was characterized by using the w / SVREW descriptor, and the stability and prediction ability of the model were good.
【作者单位】：陕西科技大学化学与化工学院;
【基金】：国家自然科学基金(21475081) 陕西省自然科学基础研究计划(2015JM2057) 陕西科技大学研究生创新基金~~
【分类号】：R943
【正文快照】： 据调查,2000年全球约有26.4%的成年人患有高血压,到2025年全球将可能有29.2%的成年高血压病患者。我国大约有2亿高血压患者,而且居民的高血压患病率还在不断升高,每年新增的高血压病人多达1000万[1]。在体内升压调节系统肾素-血管紧张素系统(Renin-Angiotensin System,RAS)和

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