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本文从氨基酸的结构特征出发,构建了氨基酸结构表征体系,即P-scale(principal component score vector of hydrophobic,electronic,steric,and hydrogen bond physicochemical properties)来源于20种天然氨基酸的113种物理化学性质,通过对其中50个疏水性质,23个电性性质,35个立体性质和5个氢键性质分别进行主成分特征提取而产生。并将P-scale描述子应用于101个阳离子抗菌肽QSAR研究。结果表明,基于遗传算法-偏最小二乘法的QSAR模型具有很好的预测能力,发现抗菌肽序列信息与抗菌效价有很强相关性,其中,阳离子抗菌肽第3残基电性性质,第6、7和12残基立体性质以及第11和12残基的疏水性与抗菌效价呈正相关关系,而第6、10和12残基电性性质则与抗菌效价呈显著的负相关。基于良好QSAR模型,我们设计出高活性抗菌肽序列,为设计分子的合成与活性实验提供借鉴。
In this paper, based on the structural characteristics of amino acids, we constructed 113 amino acid structural characterization systems, namely 113 physicochemical properties of P-scale (principal component score vector of hydrophobic, electronic, steric, and hydrogen bond physicochemical properties) Through the 50 hydrophobic properties, 23 electrical properties, 35 stereoscopic properties and five hydrogen bond properties were extracted from the main component characteristics generated. P-scale descriptors were applied to 101 cationic antimicrobial peptide QSAR studies. The results showed that QSAR model based on genetic algorithm-partial least squares method had good predictive ability and found that there was a strong correlation between antimicrobial peptide sequence information and antimicrobial potency. Among them, the cationic nature of the third residue of cationic antimicrobial peptide, The stereospecificity of residues 6, 7 and 12 as well as the hydrophobicity of residues 11 and 12 were positively correlated with antibacterial potency, while the electrical properties of residues 6, 10 and 12 were negatively correlated with the antibacterial potency. Based on the good QSAR model, we designed a highly active antimicrobial peptide sequence, which can be used as a reference for the design of molecular synthesis and activity experiments.