Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811


QSAR Study of Curcumine Derivatives as HIV-1 Integrase Inhibitors

Author(s): Pawan Gupta, Anju Sharma, Prabha Garg, Nilanjan Roy.


A QSAR study was performed on curcumine derivatives as HIV-1 integrase inhibitors using multiple linear regression. The statistically significant model was developed with squared correlation coefficients (r2) 0.891 and cross validated r2 (r2 cv) 0.825. The developed model revealed that electronic, shape, size, geometry, substitution's information and hydrophilicity were important atomic properties for determining the inhibitory activity of these molecules. The model was also tested successfully for external validation (r2 pred = 0.849) as well as Tropsha's test for model predictability. Furthermore, the domain analysis was carried out to evaluate the prediction reliability of external set molecules. The model was statistically robust and had good predictive power which can be successfully utilized for screening of new molecules.

Keywords: HIV-1 integrase, curcumine derivatives, descriptors, 2D-QSAR, applicability domain, predictive power, analysis, hydrophilicity, model, molecules

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Article Details

Year: 2013
Page: [141 - 150]
Pages: 10
DOI: 10.2174/1573409911309010013