Next Article in Journal
Rheological Behaviors of Polyacrylonitrile/1-Butyl-3- Methylimidazolium Chloride Concentrated Solutions
Next Article in Special Issue
Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships
Previous Article in Journal
Cell Adhesion Regulates Expression of the Androgen Receptor and Coregulators in Different Prostate Cancer Cells
Previous Article in Special Issue
Interactions between Cytochrome c and DNA Strands Self-Assembled at Gold Electrode
Article Menu

Export Article

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

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

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)

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. View Full-Text
Keywords: Kernel partial least squares; CYP2A6; nicotine derivatives; inhibitors Kernel partial least squares; CYP2A6; nicotine derivatives; inhibitors
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top