MOLECULAR DOCKING ANALYSIS OF SECONDARY METABOLITES OF STEM BARK OF ENANTIA CHLORANTHA WITH HUMAN CALCIUM PUMP

Malaria is one of the deadly diseases in Africa and most parts of the world. The disease is caused by Plasmodium falciparum . Plasmodium falciparum and human erythrocytes require calcium ions for normal functioning. It has been reported that calcium concentration gradient in human is affected during malarial infection, leading to disturbances in cellular homeostasis.Thus, the study of interaction of anti-malarial agents with cation transporters is crucial. The current study deals with the molecular docking analysis of secondary metabolites from Enantia chlorantha , a potent anti-malarial plant, with human calcium pump. Gas chromatography-Mass spectrometry was used for the identification of secondary metabolites in the plant. Computational analysis of the interaction of the metabolites with calcium pump was performed with bioinformatics tools.The result showed that 1,3-dibenzoyl-2-azepanone has the highest docking score of - 6.9kcal/mol with 10 hydrogen bonds when compared to artemisinin which has the docking score of -6.4 kcal/moland formed 3 hydrogen bonds. The amino acid residues involved in the interaction of 1,3-dibenzoyl- 2-azepanone with receptor were Arg74, Val55, Met71, Glu54, Lys75, Ser1112. Although, 1,3-dibenzoyl-2- azepanone produced the highest docking score, 3,5-bis(1,1-dimethylethyl)-phenol with -6.2 kcal/mol produced 20 hydrogen bonds with Phe68, Phe19, Val35, Leu32, Val1106, Val11107, Phe1110, and Ile27 involved in the interaction. The ability of these phytochemicals to interact with the binding sites of calcium pump could be responsible for their modulation of the pump in maintaining cellular calcium content in malaria disease. Further research on the anti-malarial potential of 1,3-dibenzoyl-2-azepanoneand 3,5-bis(1,1- dimethylethyl)-phenol is therefore recommended. Keywords : Malaria; Drug discovery; Calcium pump; Molecular Docking; Enantiach lorantha .