2D autocorrelation modelling of the anti-HIV HEPT analogues using multiple linear regression approaches

Abstract

A quantitative structure–anti HIV-1 activity relationship study has been applied in a series of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio)thymine] analogues acting as non-nucleoside reverse transcriptase inhibitors. The relevant 2D autocorrelation descriptors for deriving a quantitative relation between the anti-HIV activity and structural properties were selected by the multiple linear regression approach. Analysis of the resulting model revealed a correlation coefficient and a root mean square error of 0.859 and 0.503, respectively. The predictive ability of the model indicates that this model can be used for virtual library screening of databases for novel potent anti-HIV agents.

Keywords:

• HEPT analogues
• anti-HIV activity
• 2D autocorrelation descriptors
• QSAR

Acknowledgements

This work was supported by the Research Council of Jihad Daneshgahi. The authors would like to acknowledge Prof. Kunal Roy for his informative discussions pertaining to regression analysis, and the referees for their excellent suggestions to improve the quality of the paper.

Notes

1. Guidelines for the use of antiretroviral agents in HIV infected adults and adolescents. Panel on Clinical Practice for Treatment of HIV Infection convened by the Department of Health and Human Services (DHHS) and the Henry J. Kaiser Family Foundation, 2002 (http://www.hivatis.org).