Abstract
[Display omitted]
•AChE1 was modelled and validated by PROCHECK, RAMACHANDRAN PLOT, and ERRAT.•Twenty five natural alkaloids were chosen as ligands.•AutoDock performed docking of the selected alkaloids with the AChE1 receptor.•Alpha-solanine was found to fit into the AChE1 binding pocket.
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.