Pharmacokinetic predictions and docking studies of substituted aryl amine-based triazolopyrimidine designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH)

Abstract Background The sixteen (16) designed data set of substituted aryl amine-based triazolopyrimidine were docked against Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) employing Molegro Virtual Docker (MVD) software and their pharmacokinetic property determined through SwissADME predictor. Results docking studies shows compound D16, 5-((6-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino)benzo[b]thiophen-4-ol to be the most interactive stable derivative (re-rank score = − 114.205 kcal/mol) resulting from hydrophobic as well hydrogen interactions. interaction produced one bond with active residues LEU359 (H∙∙H∙∙O) at a distances 2.2874 Å. All derivatives found pass Lipinski rule five tests, supporting drug-likeliness compounds. Conclusion ADME analysis revealed perfect concurrence Ro5, where possess good properties such molar refractivity (MR), number rotatable bonds (nRotb), log skin permeability (log Kp), blood-brain barrier (BBB). These results could deciding factor for optimization novel antimalarial