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

Subhash C Basak; D. Mills; Douglas M Hawkins; A. K. Bhattacharjee

doi:10.1080/10629360903568614

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

Subhash C Basak, D. Mills, Douglas M Hawkins, A. K. Bhattacharjee

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English (US)
Pages (from-to)	103-125
Number of pages	23
Journal	SAR and QSAR in environmental research
Volume	21
Issue number	1-2
DOIs	https://doi.org/10.1080/10629360903568614
State	Published - 2010

Keywords

4(1H)-quinolones
Antimalarial activity
Mathematical descriptors
NADH:ubiquinone oxidoreductase
Pharmacophore
Plasmodium falciparum
Quantitative structure-activity relationship (QSAR)

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1080/10629360903568614

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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.",

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language = "English (US)",

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T1 - Quantitative structure-activity relationship studies of antimalarial compounds from their calculated mathematical descriptors

AU - Basak, Subhash C

AU - Mills, D.

AU - Hawkins, Douglas M

AU - Bhattacharjee, A. K.

PY - 2010

Y1 - 2010

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AB - 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.

KW - 4(1H)-quinolones

KW - Antimalarial activity

KW - Mathematical descriptors

KW - NADH:ubiquinone oxidoreductase

KW - Pharmacophore

KW - Plasmodium falciparum

KW - Quantitative structure-activity relationship (QSAR)

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

Abstract

Keywords

UN SDGs

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