QSAR studies on some antimalarials

Frontier orbital energies are widely used as molecular descriptors in medicinal chemistry. The traditional justification is that they represent measures of the activity of drug molecules to participate in the formation of charge transfer complexes. These energies are therefore, used in the present study for developing quantitative structure-activity relationship (QSAR) in some of antimalarial molecules. Multiple regression analysis of the data has indicated that frontier electron energies can be successfully used for modelling and estimating antimalarial activity.