Comparative Efficacy of Few Triazolopyrimidines as Potential Antimalarial Drugs: An in silico Screening

The enzyme Dihydroorate dehydrogenase(DHOD) present in the fatal malarial parasite Plasmodium falciparum that catalyses the rate limiting step of the pyrimidine salvage pathway and oxidises dihydroorate to orate, has been docked with twenty compounds with triazolopyrimidine group selected from PubChem using FlexX. The ADME/Tox screening of these 20 molecules showed no toxicity. All the compounds were found to have good affinity towards pfDHOD and capable of inhibiting the enzyme. Among these twenty compounds, compound 7, i.e. N,5-dimethyl-N-naphthalen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine showed the highest docking score of-31.3699 Kcal/mol and compound 15, i.e. 5-methyl-N-naphthalen-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine being the lowest, with docking score of-5.6947 Kcal/mol, which reveals the antimalarial potency of these triazolopyrimidine compounds