Virtual Screening of Xanthones in Combating Malaria Targeting Plasmodium Falciparum Erythrocyte Membrane Protein 1(PfEMP1)

Abstract

Malaria is the most important parasitic disease in humans, with transmission occurring in over 100 countries with a population of three billion people. It is caused by protozoan parasites of the genus Plasmodium. These parasites are transmitted from one person to another by the female anopheles mosquito. The Plasmodium falciparum erythrocyte membrane protein 1 (PfEMP1) family plays a central role in antigenic variation and cytoadhesion of P. falciparum infected erythrocytes. In the present study, investigation of Xanthones as probable anti malarial molecules, was carried out targeted against Plasmodium falciparum erythrocyte membrane protein 1 (PfEMP1) via molecular docking studies. The in silico effectiveness of Xanthones was studied based upon the interaction with the protein’s active site residues with less binding energy. The interacting Xanthones were further filtered to predict the bioavailability and drug likeness properties. 3, 6-dihydroxyxanthone was shown to be a better interacting ligand with low binding energy (-66.16 kcal/mol) and passed all the physicochemical parameters for drug likeness. This work encourages the development of Xanthones with some chemical modifications to augment more efficacy and better activity as anti malarial drugs.