Abstract
In the case of chiral antimalarial drugs (chloroquine, primaquine, and
quinacrine), it becomes very difficult to understand the mechanism of
these chiral drugs because these drugs are prescribed in the racemic
form in which one enantiomeric form cures malaria, while another does
not, or cause side effects. Here, we have developed a computational
method for the enantiomeric interaction of chiral antimalarial drugs
with different targets for the first time. Using Marvin sketch and
Discovery Studio Visualizer, all the pdb files of all the enantiomers
were obtained, while the pdb files of targets (β-hematin, DHFR-TS,
DHFR-TS quadruple mutant) were obtained from the protein data bank. All
the enantiomers were docked with different targets to find the binding
affinity using AutoDock Tools (ADT) 4.2). The enantiomeric forms causing
side effects as well as the most biologically active enantiomeric forms
and their target were resolved.