Int. J. Mol. Sci. 2007, 8(2), 166-179; doi:10.3390/i8020166
Article

An In Silico Method for Screening Nicotine Derivatives as Cytochrome P450 2A6 Selective Inhibitors Based on Kernel Partial Least Squares

1,* email, 2 and 1
1 School of Life Science and Technology, Dalian Fisheries University, Dalian 116023, P.R. China. 2 School of Chemical Engineering, Dalian University of Technology, Dalian 116012, P.R. China
* Author to whom correspondence should be addressed.
Received: 13 December 2006; Accepted: 19 January 2007 / Published: 28 February 2007
(This article belongs to the Special Issue Interaction of Biological Molecules)
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Abstract: Nicotine and a variety of other drugs and toxins are metabolized by cytochromeP450 (CYP) 2A6. The aim of the present study was to build a quantitative structure-activityrelationship (QSAR) model to predict the activities of nicotine analogues on CYP2A6.Kernel partial least squares (K-PLS) regression was employed with the electro-topologicaldescriptors to build the computational models. Both the internal and external predictabilitiesof the models were evaluated with test sets to ensure their validity and reliability. As acomparison to K-PLS, a standard PLS algorithm was also applied on the same training andtest sets. Our results show that the K-PLS produced reasonable results that outperformed thePLS model on the datasets. The obtained K-PLS model will be helpful for the design ofnovel nicotine-like selective CYP2A6 inhibitors.
Keywords: Kernel partial least squares; CYP2A6; nicotine derivatives; inhibitors

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MDPI and ACS Style

Wang, Y.; Li, Y.; Wang, B. An In Silico Method for Screening Nicotine Derivatives as Cytochrome P450 2A6 Selective Inhibitors Based on Kernel Partial Least Squares. Int. J. Mol. Sci. 2007, 8, 166-179.

AMA Style

Wang Y, Li Y, Wang B. An In Silico Method for Screening Nicotine Derivatives as Cytochrome P450 2A6 Selective Inhibitors Based on Kernel Partial Least Squares. International Journal of Molecular Sciences. 2007; 8(2):166-179.

Chicago/Turabian Style

Wang, Yonghua; Li, Yan; Wang, Bin. 2007. "An In Silico Method for Screening Nicotine Derivatives as Cytochrome P450 2A6 Selective Inhibitors Based on Kernel Partial Least Squares." Int. J. Mol. Sci. 8, no. 2: 166-179.

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