Molecular docking studies of natural alkaloids as acetylcholinesterase (AChE1) inhibitors in Aedes aegypti

Mosquitoes are medically important insects worldwide. They serve as a primary vector for transmitting several major diseases like dengue and chikungunya, chiefly spread through Aedes aegypti, a prominent mosquito vector. The present study focused on evaluating the inhibitory effect of natural alkaloids on the acetylcholinesterase present in Ae. aegypti using molecular docking studies. A total of 25 different alkaloids were selected as ligands and their docking ability with an Acetylcholinesterase 1 (AChE1) recept or found in Ae. aegypti was performed by AutoDock. Results indicated that alpha-solanine had the best fit into the AChE1 binding pocket with a minimum binding energy of −8.13 kJ/mol. Among the different alkaloids tested, it is suggested that alpha-solanine would serve as the best inhibitor of AChE1 in Ae. aegypti.