Three-dimensional quantitative structure–activity relationship approach for the prediction of the antimycobacterial activity of 4-oxo-dihydroquinoline-3-carboxylic acid derivatives

The rise in mycobacterial infections, coupled with drug resistance, has renewed interest in the development and identification of antimycobacterial agents. In the present study, a Comparative Molecular Force Field Analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were carried out for the prediction of activities and the subsequent optimization of 4-oxo-dihydroquinoline-3-carboxylic acid derivatives. Based on the interpretation of contours, the selective requirements for the antimycobacterial activity of these compounds is also explored. The statistical results obtained from the present study exhibit good predictivity.