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Table 5 Molecular docking, binding scores and binding interactions of tested pyrethroids within the active sites of CaE (PDB ID: 5W1U)

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

Insecticide

Docking score (S) ΔG (kcal/mol)

van der Waals

H-bond

Hydrophobic interactions (π-interactions)

RMSD

Amino acid-ligand atom

Interaction

Distance (Å)

Amino acid-ligand atom

Interaction

Distance (Å)

Alpha-cypermethrin

− 9.35

Arg 73, Arg 392, Asp 279, Glu 118, Gly 109, Gly 110, Gln 330 His 442, Leu 327, Leu 328, Lys 331, Phe 281 Ser 191, Trp 224, Tyr 428, Val 393

Asp 279-Cl11

Leu 328-N15

HBD

HBA

3.32

0.6

1.14

Lambda-cyhalothrin

− 10.01

Arg 73, Arg 74, Asn 452, Ala 443, Gln 330, Glu 113, Gly 109, Gly 110, His 427, His 442, Leu 120, Leu 327, Leu 446, Met 432, Phe 281, Ser 191, Ser 447, Thr 112, Tyr 121, Tyr 428, Phe 281

Glu 113-C16

Arg 73-F11

HBD

HBA

2.90

2.90

2.03

Deltamethrin

− 8.72

Arg 73, Glu 113, Glu 268, Gly 109, Gly 110, Gln 330, His 442, Leu 327, Leu 334, Lys 331, Phe 281, Ser 191, Tyr 428

Ser 191-Br8

His 442-Br8

Arg 73-O1

HBD

HBD

HBA

3.46

3.62

2.95

2.21

Permethrin

− 7.44

Arg 73, Gln 330, Glu 113, Glu 268 Gly 109, Leu 328, Leu 328, Lys 331, Phe 281, Thr 112

Lys 331O1

HBA

3.04

Arg 73-6-ring

Pi-cation

3.90

1.93

  1. 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