Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors

Abstract

Under the QSPR/QSAR paradigm, a comparative study is made of the known drug activity of as many as 15 anti-tubercular drugs vis-A -vis the computed quantum mechanical global reactivity descriptors like global hardness, global softness and global electrophilicity index. The comparative study reveals that the experimentally determined activity of drug molecules, including its variation with side substitution on the parent moiety, correlate nicely with the theoretical descriptors. The global electrophilicity index of a molecule may be useful in predicting the mechanism of the drug receptor interaction. In addition, the authors predicted the QSAR models to correlate the antitubercular activities with quantum mechanical descriptors like global hardness, electronegativity, global softness, and global electrophilicity index. The multilinear model using all four global descriptors computed through PM3 method, effectively predicts the antitubercular activities for a series of chalcone derivatives. The high value of R2 (0.961) supports the validity of that particular model. A nice correlation between the predicted and experimental activities validates the effort.