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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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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cited_by cdi_FETCH-LOGICAL-c465t-19af63a350180fb785d28b3d48966cec2a4ab0983f041f5226963ea0a3e2ba893
cites cdi_FETCH-LOGICAL-c465t-19af63a350180fb785d28b3d48966cec2a4ab0983f041f5226963ea0a3e2ba893
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container_title SAR and QSAR in environmental research
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creator Basak, S.C.
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Bhattacharjee, A.K.
description 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.
doi_str_mv 10.1080/10629360903568614
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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)
title Quantitative structure-activity relationship studies of antimalarial compounds from their calculated mathematical descriptors
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