Molecular Docking Studies of Lonchocarpus cyanescens Triterpenoids as Inhibitors for Malaria

Abstract

Malaria is an important parasitic disease in human. It is transmitted through the bite of an infected female Anopheles mosquito and occasionally through blood transfusion. In this study, the molecular docking studies of the triterpenoids using three (3) different malaria targets with PDB codes 3QS1, 1LS5 and 1SME was investigated using AutoDock vina. The docking studies showed that the ligands docked well with the targets and the binding affinity (-7.8, -8.0, -8.8 kcal/ mol for OH and -7.7, -7.6, -8.0 kcal/mol for OCH3) of the three (3) targets with the triterpenoids are in agreement with the values obtained for standard antimalaria drugs with re-docking binding affinity value of (-8.8, -9.5 and -9.0) kcal/mol for the three targets respectively. However, the result showed that the OH derivative of the triterpenoids gave better binding interaction than OCH3 derivative.