Abstract
Synthetic insecticides used in mosquito control program are harmful to environment and also affect other associated organisms. As a choice, plant-based natural compounds proved to be a good alternative to synthetic insecticides. In a study, we had reported niloticin (C
30
H
48
O
3
) from the plant
Limonia acidissima
L. was effective and disturbed the larval growth of
A. aegypti
. The main molecular target for many commercially available synthetic mosquitocides is acetylcholinesterase (AChE), which plays a major role in larval knockdown/resistant mechanisms. AChE1 is a serine protease, which fulfills the physiological function of neurotransmitter hydrolysis at synapses. In the present study, we performed molecular docking studies with acetylcholinesterase 1 (AChE1) of
A. aegypti
with niloticin (C
30
H
48
O
3
) and compared with commercially available chemical larvicidal compound temephos (C
16
H
20
O
6
P
2
S
3
). The docking results revealed that the binding affinities and energy values of niloticin (−8.4 kcal/mol) were found to be significantly higher than temephos (−4.75 kcal/mol). Both niloticin (C
30
H
48
O
3
) and temephos (C
16
H
20
O
6
P
2
S
3
) showed the same binding residues (THR’58 and HIS’62) on AChE1. Further, niloticin produced least binding energy (−8.4 kcal/mol), good inhibition constant value (695.18 μM) and high ligand efficiency (0.25) than temephos, suggesting that niloticin (C
30
H
48
O
3
) could be used against the larvae of
A. aegypti
as an effective AChE1 inhibitor.