In Silico Exploration of Antimalarial Potential of Ethanolic Leaf Extract of Heliotropium indicum

Heliotropium indicum, commonly known as Indian heliotrope, is a member of the family Boraginaceae, and possessed array of ethnomedicinal usefulness. The objective of this study was to computationally investigate phytochemical constituents, pharmacokinetics and binding dynamics of ethanolic leaf extract of H. indicum with key molecular targets relevant to malaria. The method used are pharmacokinetics prediction, target prediction, and molecular docking. The results showed twenty-nine (29) identified constituents of which some are poorly soluble and have low gastrointestinal absorption (GIA) and others soluble with high GIA and could permeate the blood brain barrier (BBB). The molecular docking results showed that eicosane have the highest binding affinity for Enoyl- acyl-carrier protein (ACP) reductase (-7.363 kcal.mol-1), followed by 3-oxoacyl-ACP reductase (-7.012 kcal.mol-1), and beta-hydroxyacyl-ACP dehydratase (-6.295 kcal.mol-1), while Nonadecane has binding affinity of -5.048 kcal.mol-1 for Heat shock protein 90; 2-(Pentyloxycarbonyl) benzoic acid has binding affinity of -5.375 kcal.mol-1 for cysteine protease falcipain-3, and 4-Methoxyanthranilic acid has binding affinity of -5.667 kcal.mol-1 for M17 leucyl aminopeptidase. Overall, this study showed that nonadecane, 1-chlorononadecane, eicosane, 2-(Pentyloxycarbonyl) benzoic acid, and 4-Methoxyanthranilic acid, are the five most active constituents of ethanolic leaves extract of H. indicum; targeting key proteins in P. falciparum. In conclusion, ethanolic leaves extract of H. indicum plant has potential antimalarial properties. However, further in vivo and in vitro studies are required to validate the claims of this study in order to established therapeutic efficacy of active compounds of ethanolic leaves extract of H. indicum that are directly responsible for its antimalarial properties. Keywords: Heliotropium indicum, phytochemicals, pharmacokinetics, Plasmodium falciparum, Enoyl-ACP reductase, M17 leucyl aminopeptidase, molecular docking.