Modelling the anti-tuberculosis activity of a series of 2-(quinoline-4-yloxy) acetamide

In this work, a series of fifteen (15) derivatives of 2-(quinolin-4-yloxy) acetamides having inhibitory activity against Mycobacterium tuberculosis H37Rv made it possible to obtain a QSAR model. The molecules were optimized at the B3LYP/6-31+G (d, p) computational level to obtain the molecular descriptors. We used the multiple linear regression (MLR) method as a statistical learning tool. This method made it possible to obtain a mathematical model from the descriptors which are the dipole moment (μ), electronegativity (χ) and the standard enthalpy of formation (∆_f H^0) with good statistical performance (R2 = 0.9246; S = 0.1163; F = 28.61). The external validation tests verify all the criteria of Tropsha et al. and Roy et al.