MOLECULAR DOCKING STUDIES OF SOME NOVEL HYBRID TETRAOXAQUINES & DISPIROTETRAOXANES AS ANTIMALARIAL AGENTSAbstract
In the present study, total fifteen compounds of 1,2,4,5-tetraoxane derivatives were docked. Two series of 1,2,4,5-tetraoxane derivatives were taken for molecular docking studies, one tetraoxaquines, a hybrid of two pharmacophores such as 4-aminoquinoline & 1,2,4,5-tetraoxane, and other dispirotetraoxanes. The docking studies were performed into the binding pocket of a falcipain-3 protein (pdb: 3bwk – hydrolase) by using the Ligand fit module within docking server. The results showed a better binding affinity of hybrid tetraoxaquines compared to dispirotetraoxanes at the active site of falcipain-3 because of very low binding energies for falcipain-3 protein (pdb: 3bwk – hydrolase). Therefore, hybrid tetraoxaquines are better Cysteine proteases (falcipains) inhibitors. They would be potent antimalarial agents. So the proposed inhibitors in the future could be more effective to treat malaria
Kumawat Mukesh Kumar * and Chetia Dipak
Department of Pharmaceutical Sciences , Dibrugarh University, Dibrugarh, Assam, India.
28 August, 2015
21 February, 2016
27 February, 2016
01 March, 2016