QSAR Study of Curcumine Derivatives as HIV-1 Integrase Inhibitors

Title:QSAR Study of Curcumine Derivatives as HIV-1 Integrase Inhibitors

Volume: 9 Issue: 1

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

Affiliation:

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

Abstract: 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.

Cite this article as:

Gupta Pawan, Sharma Anju, Garg Prabha and Roy Nilanjan, QSAR Study of Curcumine Derivatives as HIV-1 Integrase Inhibitors, Current Computer-Aided Drug Design 2013; 9 (1) . https://dx.doi.org/10.2174/1573409911309010013