Abstract
BackgroundThe 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.ResultsThe 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 and stable derivative (re-rank score = − 114.205 kcal/mol) resulting from the hydrophobic as well as hydrogen interactions. The hydrogen interaction produced one hydrogen bond with the active residues LEU359 (H∙∙H∙∙O) at a bond distances of 2.2874 Å. All the designed derivatives were found to pass the Lipinski rule of five tests, supporting the drug-likeliness of the designed compounds.ConclusionThe ADME analysis revealed a perfect concurrence with the Lipinski Ro5, where the derivatives were found to possess good pharmacokinetic properties such as molar refractivity (MR), number of rotatable bonds (nRotb), log of skin permeability (log Kp), blood-brain barrier (BBB). These results could a deciding factor for the optimization of novel antimalarial compounds.
Highlights
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
Several compounds have been identified to target Plasmodium falciparum lactate dehydrogenase, PfLDH, and have been used as antimalarial medicines based on their activity with specific protein targets [7]; azaaurones have been shown to target the mitochondrial respiratory chain enzyme cytochrome bc1 [8], while β-carboline derivatives have been shown to target cytosolic malate dehydrogenase (MDH), which helps transport metabolites to the mitochondria of P. falciparum [9]
The docking studies were performed with Molegro Virtual Docker (MVD) software while the SwissADME software was employed in predicting the pharmacokinetic properties of the compounds
Summary
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. Five Plasmodium species have been identified: P. ovale, P. vivax, P. falciparum, P. malariae, and P. knowlesi, with P. falciparum being the deadliest of all [2, 3]. Because of their affordability and potency, antimalarial medications. Several compounds have been identified to target Plasmodium falciparum lactate dehydrogenase, PfLDH, and have been used as antimalarial medicines based on their activity with specific protein targets [7]; azaaurones have been shown to target the mitochondrial respiratory chain enzyme cytochrome bc1 [8], while β-carboline derivatives have been shown to target cytosolic malate dehydrogenase (MDH), which helps transport metabolites to the mitochondria of P. falciparum [9]. The activity of arylamine-based triazolopyrimidine against P. falciparum has been observed [10, 11]
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