Tiunina E Iu, Badelin V G
Bioorg Khim. 2009 Jul-Aug;35(4):501-9.
Statistically significant correlation structure-activity relationships for two groups of oligopeptides (48 dipeptide fragments of analogues of inhibitors of the angiotensin-converting enzyme and 21 pentapeptide structural analogues of bradykinin) were obtained by the methods of regression analysis. Geometric, hydrophobic, and electron descriptors of the component amino acids were applied to the characteristics of the molecular structure of the peptides. The electron properties (electronegative charge, polarity of the molecules, and ability to form hydrogen bonds) were shown to have the greatest influence on the bioactivity of the studied compounds. A satisfactory fit between the calculated and experimental values of the bioactivity (IgA) of the peptides proved the validity of the four-parametrical equation for the evaluation of the unknown IgA values of oligopeptides on the basis of the physicochemical parameters of the participating amino acids.
通过回归分析方法，获得了两组寡肽（48个血管紧张素转换酶抑制剂类似物的二肽片段和21个缓激肽的五肽结构类似物）具有统计学显著意义的构效关系。将组成氨基酸的几何、疏水和电子描述符应用于肽的分子结构特征。结果表明，电子性质（负电荷、分子极性和形成氢键的能力）对所研究化合物的生物活性影响最大。肽的生物活性（IgA）计算值与实验值之间的良好拟合证明了基于参与氨基酸的物理化学参数评估寡肽未知IgA值的四参数方程的有效性。
