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

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