Quantitative structure-activity relationship studies of antimalarial compounds from their calculated mathematical descriptors
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.
mathematical descriptors antimalarial activity 4(1h)-quinolones nadh:ubiquinone oxidoreductase plasmodium falciparum pharmacophore quantitative structure-activity relationship (qsar)