Factor analysis scale of generalized amino acid information as the source of a new set of descriptors for elucidating the structure and activity relationships of cationic antimicrobial peptides
Factor analysis scale of generalized amino acid information as the source of a new set of descriptors for elucidating the structure and activity relationships of cationic antimicrobial peptides
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DOI：
10.1002/qsar.200630145
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发表时间：
2007-06-01
期刊：
影响因子：
--
通讯作者：
Li, Zhiliang
中科院分区：
文献类型：
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作者：
Liang, Guizhao;Li, Zhiliang
广义氨基酸信息因子分析量表（Factor Analysis Scale of Generalized Amino Acid Information，FASGAI）是一组新的氨基酸描述符，反映了20种编码氨基酸的疏水性、α和转角倾向、体积特性、组成特性、局部柔性和电子特性。然后使用FASGAI表示、遗传算法（GA）选择特征和偏最小二乘法（PLS）建模对101个具有15个残基的阳离子抗菌肽（AMP）进行定量结构活性关系（OSAR）分析。结果表明，第10位残基的电子性质、第7位残基的体积性质、第12位残基的疏水性、第3位残基的电子性质与抗菌活性呈高度正相关，而第6位残基的疏水性、第6位残基的组成特征和第10位残基的疏水性与抗菌活性呈高度负相关。方差分析表明，AMP的特定序列而不是全部序列可能是高活性的原因。结果表明，FASGAI描述符具有结构信息丰富、操作简单、理化意义明确、表征能力强等优点，遗传算法用于抗菌肽的定量构效关系研究是有效的。这些结果为进一步研究其他各种功能肽的结构和功能指明了方向。
Factor Analysis Scale of Generalized Amino Acid Information (FASGAI), as a new set of amino acid descriptors, reflecting hydrophobicity, alpha and turn propensities, bulky properties, compositional characteristics, local flexibility, and electronic properties, was derived from multi-dimensional properties of 20 coded amino acids. Quantitative Structure-Activity Relationship (OSAR) analyses on 101 cationic Antimicrobial Peptides (AMPs) with 15 residues were then performed using FASGAI representation, Genetic Algorithm (GA) selection features, and Partial Least Squares (PLS) modeling. It was found that electronic properties of the tenth residue, bulky properties of the seventh residue, hydrophobicity of the twelfth residue, electronic properties of the third residue were highly positively correlated to antibacterial activity, whereas, hydrophobicity of the sixth residue, compositional characteristics of the sixth residue, and hydrophobicity of the tenth residue were highly negatively correlated to antibacterial activity. Analysis of variance demonstrated that a specific sequence rather than ail overall sequence of AMPs may be responsible for high activity. Favorable results showed that FASGAI descriptors cherish many distinguished advantages such as plentiful structural information, easy manipulation, straightforward physicochemical meaning, and high characterization competence, and GA for parameter selection is valid in QSAR of antimicrobial peptides studied. These have thus pointed us further into the potential direction of investigation on structures and functions of other various functional peptides.