Exploring Aminohydantoin derivatives as promising antimalarial agents through In-silico Studies

Abstract

Background: Our research highlights the In-silico of newer antimalarial compounds using molecular docking studies. Objective: The study investigates a series of aminohydantoin derivatives from previous literature, focusing on their biological activities as antimalarial agents. Method: Computational methods such as molecular docking employed to gain insights into the interaction between the synthesized compounds and the target enzyme PfDHFR-TS. 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 dehydrogenises. 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.