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 6 Molecular docking, binding scores and binding interactions of tested pyrethroids within the active sites of GST (PDB ID: 5FT3)

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	− 8.55	Arg 112, Glu 116, His 41, Leu 42, Leu 111, Leu 119, Lys 39, Phe 108, Phe 120,Pro 13,Thr 54, Val 11, Val 55, Val 207	Leu A36-Cl11 His 53-N15	HBD HBA	3.56 2.58	–	–	–	1.66
Lambda-cyhalothrin	− 9.95	Arg A112, Cys A115, Glu A116, His A41, His A53, Leu A36, Leu A111, Leu A119, Lys A39, Lys B136, Phe A108, Pro A13, Ser A12, Val A11, Val A207	Thr A54-N18 Val A55-N18	HBA HBA	3.19 3.53	Phe A120-6-ring	Arene-H	4.06	1.50
Deltamethrin	− 8.24	Glu A116, Leu A36, Leu A42, Leu A111, Lys A39, Phe A120, Phe A108, Pro A13, Thr A54, Val A55	His A41-O1 His A53-N15 Arg A112-N15	HBA HBA HBA	3.09 3.68 2.76	ASN A112-6-ring	Arene-H	4.17	0.58
Permethrin	− 8.53	Arg 112, Cys 115, Glu 116, His 53, Leu 36, Leu 111, Leu 119, Phe 108, Phe 120, Pro 13, Thr 54, Val 11, Val 55, Val 207	Ser A12-O1	HBA	3.24	–	–	–	1.76

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 are participating in hydrogen bonds and close van der Waals contacts (< 4 Å) with the inhibitors