一组新氨基酸描述子用于肽定量构效关系研究

New Descriptors of Aminoacids and Their Applications to Peptide Quantitative Structure-Activity Relationship

用主成分分析从20种天然氨基酸0D～3D结构信息中收集到的共1369个描述子变量得到了一组新氨基酸描述子(SZOTT),将其用于血管紧张素转化酶抑制剂和苦味二肽结构表征并以偏最小二乘法建立定量构效关系模型,得复相关系数RCU2分别为0.894和0.908,留一法交互检验的复相关系数RCV2分别为0.828和0.736,估计均方根误差RMS分别为0.331和0.195.研究结果表明,SZOTT描述子含信息量大,操作简便,结构表达能力强,有望在多肽定量构效关系研究中得到进一步推广.

A new set of descriptors, namely vector of scores for zero dimension, one dimension, two dimension and three dimension （SZOTT）, was derived from principle component analysis of a matrix of 1369 structural variables of 0D-3D information for 20 coded aminoacids. SZOTT scales were then employed to express structures of angiotensin-converting enzyme inhibitors and bitter tasting thresholds, and to construct QSAR models based on partial least square （PLS）. The results obtained are as follows： the multiple correlation coefficient （RCU^2） of 0.894 and 0.908, the leave one out cross validated RCV^2 of 0.828 and 0.736, and root-mean-square error for estimated error （RMS） of 0.331 and 0.195, respectively. Satisfactory results showed that, as new aminoacid scales, data of SZOTT may be a useful structural expression methodology for study on peptide QSAR （quantitative structure-activity relationship） due to its many advantages such as plentiful structural information, easy manipulation, and high characterization competence.