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...

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Bibliographic Details
Published in:SAR and QSAR in environmental research 2010-01, Vol.21 (1-2), p.103-125
Main Authors: Basak, S.C., Mills, D., Hawkins, D.M., Bhattacharjee, A.K.
Format: Article
Language:English
Subjects:
4(1H)-quinolones
Animals
antimalarial activity
Antimalarials - chemistry
Antimalarials - pharmacology
Drug Discovery
Electron Transport Chain Complex Proteins - metabolism
mathematical descriptors
Models, Chemical
Molecular Structure
NADH Dehydrogenase - metabolism
NADH:ubiquinone oxidoreductase
pharmacophore
Plasmodium - drug effects
Plasmodium - enzymology
Plasmodium falciparum
Quantitative Structure-Activity Relationship
quantitative structure-activity relationship (QSAR)
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Summary: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.
ISSN:1062-936X
1029-046X
DOI:10.1080/10629360903568614