In-silico Design and Molecular Docking Studies of some novel 4-Aminoquinoline-Monastrol hybrids for their Antimalarial Activity

Abstract

In the present study, 50 derivatives of novel 4-aminoquinoline-monastrol hybrids were designed and docking studies were performed using Autodock 4. In the docking experiment, the hybrid compounds were docked in the binding pocket of pfLDH (plasmodium falciparum lactate dehydrogenase) (PDB ID- 1CET). The docking interactions of 4-aminoquinoline-monastrol compounds with ALA98, the active site of target protein were good. Compound 19 showed H-bonding interactions with ALA98, the active site of pfLDH and the compound 17, 23 and 40 showed alkyl bonding interactions with ALA98 of target protein. These compounds were selected on the basis of lowest binding energies (-10.40 to -12.47Kcal/mol). According to our study, these hybrid compounds may be a useful pharmacophore against malaria. On the basis of in-silico studies and predicted pharmacokinetic properties and druglikeness, it is stated that, these hybrid molecules have potential to become potent drug against malaria.