物理化学学报Issue(5)：893-898,6.DOI:10.3866/PKU.WHXB201503193
基于范数指数定量构效关系预测β-环糊精络合常数
Norm Index-Based Quantitative Structure-Activity Relationship to Predictβ-Cyclodextrin Complex Binding Constants
摘要
Abstract
Cyclodextrins (CDs) are widely used in the pharmaceutical industry, and the complex stability constant (logK) is an important evaluation target for CD inclusion complexes. In this work, the structures of the inclusion complexes of 233 compounds with β-cyclodextrin (β-CD) were investigated by the quantitative structure-activity relationship (QSAR) method based on a new set of norm indexes proposed by our group. Here, using several arithmetic approaches, a set of QSAR models based on these new norm indexes were developed to predict the logK values of theβ-CD complexes. The results showed that al of the norm index-based-QSAR models could predict logK wel , and the best QSAR model was obtained using the least-squares support vector machine method with correlation coefficient (R), leave-one/ten-out validation correlation co-efficient (QLOO and QLTO) values of 0.9587, 0.8775, and 0.8732, respectively. Comparison with other methods suggested that our method performed better for predicting the logK values ofβ-CD complexes in terms of both accuracy and stability, especial y for the discrimination of isomer structures. The results of this and previous studies demonstrate that it might be possible to use the norm index-based model to predict not only the basic physical-chemical properties, but also the chemical reaction-related constants of organic compounds.关键词
β-环糊精/范数指数/络合物稳定常数/从头计算法/构效关系Key words
β-cyclodextrin/Norm index/Complex stability constant/Ab initio method/Structure-activity relationship分类
化学化工引用本文复制引用
钱海城,KANWAL Shahid,贾青竹,王强,计惠芬,朱志臣,夏淑倩,马沛生..基于范数指数定量构效关系预测β-环糊精络合常数[J].物理化学学报,2015,(5):893-898,6.基金项目
The project was supported by the National Natural Science Foundation of China (21306137, U1162104).国家自然科学基金(21306137, U1162104)资助项目 （21306137, U1162104）
