Abstract

MOLECULAR DOCKING STUDIES OF SOME NOVEL 1,2,4,5-TETRAOXANE DERIVATIVES AS ANTIMALARIAL AGENTS

Mukesh Kumar Kumawat* and Dipak Cheti

ABSTRACT

In the present study, total thirty eight compounds of 1,2,4,5-tetraoxane derivatives such as 3-substituted-1,2,4,5-tetraoxane, 3-substituted-spiro-1,2,4,5-tetraoxane and 6-cycloalkyl-3-alkyl-1,2,4,5-tetraoxane derivatives were docked. The docking studies were performed into the binding pocket of an electron transport protein (1ctj.pdb) by using the Ligand fit module within docking server. The results showed better binding affinity of 3-substituted-spiro-1,2,4,5-tetraoxane and 6-cycloalkyl-3-alkyl-1,2,4,5-tetraoxane analogues as compared to 3-substituted-1,2,4,5-tetraoxane derivatives at the active site of electron transport because of very low binding energies for electron transport protein (1ctj.pdb). The comparative e-pharmacophoric study suggests that the 1,2,4,5-tetraoxane nucleus is a minimum feature required in the ligand molecule to behave as electron transport inhibitors and is helpful in screening the large database as future antimalarial inhibitors. So the proposed inhibitors in the future could be more effective to treat malaria.

Keywords: Molecular Docking Studies, 1,2,4,5-tetraoxane Derivatives, electron transport protein, Antimalarial Agents.