Computational study on the action of saturated, monounsaturated and polyunsaturated fatty acids against Echinococcus granulosus EgFABP1

The zoonotic infection caused by tapeworms Echinococcus is a neglected tropical disease in poor regions with limited access to suitable sanitary conditions. Hydatid cysts produced by Echinococcus granulosus use fatty-acid-binding proteins (FABP) to obtain the fatty acids and cholesterol necessary for their survival from the host. In this work, we analyzed the behaviour of saturated, monounsaturated, and polyunsaturated fatty acids against EgFABP1. To achieve this goal, we used quantum mechanical analysis by density functional theory, molecular dynamics simulations, and binding free energy estimations by MM/GBSA. This study has allowed to elucidate, among a variety of fatty acids, the promising action of docosahexaenoic acid and eicosapentaenoic acid against EgFABP1. Hence, these results suggest that the action of polyunsaturated fatty acids could play an interesting role in detecting early Echinococcus granulosus