QSAR study on quinolinecarbaldehyde derivatives as potential anti-tubercular agents

Ravichandran Veerasamy, Shalini Sivadasan, Venakteskumar Krishnamoorthi, Harish Rajak, Sureshkumar Krishnan

Abstract


This study investigated the quantitative structure–activity relationships (QSAR) for a range of substituted quinolinecarbaldehyde derivatives as anti-tubercular agent by multiple linear regression analysis. The derived QSAR models have been statistically validated internally by means of the Leave One Out (LOO) and Leave Many Out (LMO) cross-validation, and Y-scrambling techniques, as well as externally by means of an external prediction set. The statistical parameters endowed by the three developed MLR models were r2 = 0.982, 0.979 and 0.995, q2LOO = 0.976, 0.968 and 0.992, pred_r2 = 0.992, 0.981 and 0.997, and r2m average = 0.904, 0.970 and 0.992, respectively. Overall, these results suggest that the reported QSAR models are simple, reliable and robust tool for prediction and virtual screening of quinolinecarbaldehyde derivatives with good anti-tubercular activity. In addition, the calculated molar refractivity, calculated log P, hydrogen bond donor, polarizability and percentage of halogen atom in the molecules were found to possess high significant on the activity. Furthermore, the domain analysis was also carried out to evaluate the prediction reliability of the developed models. The developed models were found to be statistically robust and had good predictive power which can be successfully utilized for screening of new molecules.

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References


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