摘要
从20种天然氨基酸的171个物化性质出发,按照疏水、立体和电性特征及氢键贡献将其分类后,分别进行主成分分析,得到一个新描述子VHSEH(Principal component score vector of hydrophobic,steric,electronic properties and,hydrogen bonds contributions).对后叶催产素的结构进行了表征,并以偏最小二乘法及D-优化划分样本建立了PLS定量序效关系模型,得到复相关系数R2分别为0.958和0.957,Q2分别为0.903和0.845,约高于VHSE描述子模型值;对抗菌肽进行了结构表征,建立了PLS和OSC-PLS模型,其R2分别为0.84和0.995,Q2分别为0.546和0.926,较SZOTT描述子结果好;对58个血管紧张素转化酶抑制剂进行QSAM研究,得到R2,Q2及RMS分别为0.877,0.838和0.361.研究结果表明,VHSEH描述子信息量大,物化意义明确,结果更易解释.
A new set of descriptors, VHSEH （principal component score vector of hydrophobic, steric, electronic properties, and hydrogen bonds contributions）, was derived from principal components analyses of 171 physicochemical variables of 20 natural amino acids separately according to different properties described, namely, hydrophobic, steric, and electronic properties, hydrogen bonds contributions. VHSEH scales were employed to express the structures of oxytocin analogues, antimicrobial peptides and angiotensin-converting enzyme inhibitors. The correlation coefficients R^2 and cross validation Q^2 for the multiple-variable models by PLS and PLS by D-Optimal Designs of oxytocin analogues were 0. 958 and 0. 903,0. 957 and 0. 845, respec- tively. R^2 and Q^2 for the models by PLS and OSC-PLS of bactericidal peptides were 0. 84 and 0. 546, 0. 995 and 0. 926, respectively. The value of R^2, Q^2 and RMS in the PLS model of angiotensin-converting enzyme inhibitors were 0. 877, 0. 838 and 0. 361, respectively. Satisfactory results show that, as new amino acid scales, data of VHSEH may be a useful structural expression methodology for the study on quantitative sequence-activity modeling（QSAM） of peptides, due to its many advantages such as plentiful structural information, definite physical and chemical meaning and easy interpretation.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2008年第11期2213-2217,共5页
Chemical Journal of Chinese Universities
基金
国家'八六三'计划(批准号:2006AA02Z312)
化学生物传感与计量学国家重点实验室基金(批准号:2005012)资助
