Enhanced mosquitocidal efficacy of pyrethroid insecticides by nanometric emulsion preparation towards Culex pipiens larvae with biochemical and molecular docking studies

Journal of the Egyptian Public Health Association

Table 4 Molecular docking, binding scores and binding interactions of tested pyrethroids within the active sites of ATPase (PDB ID: 4BYG)

Insecticide	Docking score (S) ΔG (kcal/mol)	van der Waals	H-bond			Hydrophobic interactions (π-interactions)			RMSD
Insecticide	Docking score (S) ΔG (kcal/mol)	van der Waals	Amino acid-ligand atom	Interaction	Distance (Å)	Amino acid-ligand atom	Interaction	Distance (Å)	RMSD
Alpha-cypermethrin	− 4.85	Glu 181, Gly 182, Leu 168, Pro 170, Trp 116, Val 167, Val 183	Asn A112-N15	HBA	3.54	Asn A112-6-ring	Arene-H	3.59	1.66
Lambda-cyhalothrin	− 5.46	Glu 181, Gly 182, Leu 168, Pro 170, Val 167	Asn A112-N18 TRP A116-N18	HBA HBA	3.38 3.56	–	–	–	1.88
Deltamethrin	− 4.33	Gly 113, Gly 171, Gly 182, Leu 168, Pro 170, Trp 116, Trp 169, Val 167	Asn A112-N15	HBA	3.26	Asn A112-6-ring	Arene-H	4.17	1.96
Permethrin	− 4.61	Gly 113, Phe 108, Leu 168, Trp 116	Asn A112-O1	HBA	3.21	-	-	-	3.36

RMSD the root mean square deviation of the pose in Å, from the original ligand. This field is present if the site definition was identical to the ligand definition. Residues/water molecules participating in hydrogen bonds and close van der Waals contacts (< 4 Å) with the inhibitors