Applications of molecular modeling in the design of new insect repellents targeting the odorant binding protein of Anopheles gambiae

Abstract

Mosquitoes are responsible for conveying various diseases caused by viruses, parasites and helminthes. Considering the cost and complexity of the treatment of these diseases, the use of repellents for protection from the mosquito vectors becomes an interesting alternative. In the present work, docking and molecular dynamics (MD) studies were performed on potential ligands to the odorant binding protein of the mosquito Anopheles gambiae (AgOBP1), the main vector of malaria. The binding modes on AgOBP1 of molecules with known attractive activities and the main components of the oil of indian clove (Syzygium aromaticum) with potential repellent activities were compared to the known repellent N,N-diethyl-3-methylbenzamide (DEET). Results suggest the eugenyl acetate as a better repellent than DEET and also reveal the main features of the binding site of AgOBP1 important to the design of new and more efficient repellents.