DOCKING STUDIES OF AMINOHYDANTOIN DERIVATIVES AS ANTIMALARIAL AGENTS
Abstract
Objective: Docking studies of aminohydantoin derivatives as antimalarial agents. A novel derivative of aminohydantoins was selected from the literature. Method: in-silco studies using docking methodology. The compounds were sketched and energy minimized using Chem draw ultra and Chem 3D ultra respectively. Further, the compounds were docked into Plasmodium falciparum transferase inhibitor (3L7) using Molegro Virtual Platform. Twenty eight compounds were docked into the active site of Pf-lactate dehydrogenase cavity and all of them found to have similar binding interactions of a co-crystalized ligand. Result: The compounds were showed good docking score like moldock score and re-rank score. The finding of docking studies shows a typical molecular interaction pattern with lactate dehydrogenase. The binding interaction information derived from these molecules will be useful in future antimalarial agent design. Conclusion: From the docking study, it was observed that ligands bind to the electrostatic, hydrophobic clamp formed by the residues Asp 76(B), Tyr 190(B), Tyr 80(B) and Lys 72(B) which play an important role for Plasmodium falciparum inhibition. The binding affinity, grid calculation and RMSD percentage lower and upper parameters were calculated. Hence, the observable data indicated that, above compounds can serve as good leads for further modification and optimization in the of treatment malaria.
Keywords: Molegro, Chemdraw, aminohydantoins and docking, studies as Plasmodium falciparum, 4RAO, moldock score.
DOI
https://doi.org/10.22270/jddt.v8i5-s.1983References
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