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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