Quantitative structure–activity relationship studies of antimalarial compounds from their calculated mathematical descriptors

Abstract

A wide range of mathematical descriptors that can be calculated without the use of any other experimental data except molecular structure were used to develop models to predict binary (+/−) antimalarial activity of a set of 86 4(1H)-quinolones in two strains of parasite: D6 and TM90-C2B (chloroquine and atovaquone susceptible). The quantitative structure–activity relationship for each strain was of high quality and showed good ability in predicting activity versus inactivity when applied to a data set containing well-known antimalarial drugs.

Keywords:

• NADH:ubiquinone oxidoreductase
• 4(1H)-quinolones
• antimalarial activity
• Plasmodium falciparum
• pharmacophore
• quantitative structure–activity relationship (QSAR)
• mathematical descriptors

Acknowledgements

This paper represents contribution number 492 from the Center for Water and the Environment of the Natural Resources Research Institute. Material has been reviewed by the Walter Reed Army Institute of Research. There is no objection to its presentation and/or publication. The opinions or assertions contained herein are the private views of the authors and are not to be construed as official or reflecting true views of the Department of the Army or the Department of Defense.