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 journalArticlepeer-review

12 Scopus citations

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 languageEnglish (US)
Pages (from-to)103-125
Number of pages23
JournalSAR and QSAR in environmental research
Volume21
Issue number1-2
DOIs
StatePublished - Apr 30 2010

Keywords

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

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