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.
Basak
S C
SC
University of Minnesota Duluth, Natural Resources Research Institute, Duluth, MN, USA. sbasak@nrri.umn.edu
Mills
D
D
Hawkins
D M
DM
Bhattacharjee
A K
AK
D000818:Animals; D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology; D055808:Drug Discovery; D045222:Electron Transport Chain Complex Proteins / Q000378:metabolism*; D008956:Models, Chemical; D015394:Molecular Structure; D009245:NADH Dehydrogenase / Q000378:metabolism; D010961:Plasmodium / Q000187:drug effects / Q000201:enzymology*; D021281:Quantitative Structure-Activity Relationship
D000962:Antimalarials; D045222:Electron Transport Chain Complex Proteins; D009245:NADH Dehydrogenase