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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2015,Vol.31>> Issue(5)>> 893-898     doi: 10.3866/PKU.WHXB201503193         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Norm Index-Based Quantitative Structure-Activity Relationship to Predict β-Cyclodextrin Complex Binding Constants
QIAN Hai-Cheng1, KANWAL Shahid1, JIA Qing-Zhu2, WANG Qiang1, JI Hui-Fen1, ZHU Zhi-Chen3, XIA Shu-Qian4, MA Pei-Sheng4
1 School of Material Science and Chemical Engineering, Tianjin University of Science and Technology, Tianjin 300457, P. R. China;
2 School of Marine Science and Engineering, Tianjin University of Science and Technology, Tianjin 300457, P. R. China;
3 School of Science, Tianjin University of Urban Construction, Tianjin 300384, P. R. China;
4 School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, P. R. China
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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 the β-CD complexes. The results showed that all of the norm indexbased- QSAR models could predict logK well, 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 coefficient (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 of β-CD complexes in terms of both accuracy and stability, especially 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.



Keywords: β-cyclodextrin   Norm index   Complex stability constant   Ab initio method   Structure-activity relationship  
Received: 2015-02-09 Accepted: 2015-03-19 Publication Date (Web): 2015-03-19
Corresponding Authors: WANG Qiang Email: wang_q@tust.edu.cn

Fund: The project was supported by the National Natural Science Foundation of China (21306137, U1162104).

Cite this article: QIAN Hai-Cheng, KANWAL Shahid, JIA Qing-Zhu, WANG Qiang, JI Hui-Fen, ZHU Zhi-Chen, XIA Shu-Qian, MA Pei-Sheng. Norm Index-Based Quantitative Structure-Activity Relationship to Predict β-Cyclodextrin Complex Binding Constants[J]. Acta Phys. -Chim. Sin., 2015,31 (5): 893-898.    doi: 10.3866/PKU.WHXB201503193

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