Computational prediction of binding of methyl carbamate, sarin, deltamethrin and endosulfan pesticides on human oxyhaemoglobin

Abstract EN

Pesticides are used to control insects and pests.

However, their use has become so frequent that they may create problems for non target animal species.

Methyl carbamate, sarin, deltamethrin and endosulfan pesticides are used to control insects and pests.

In the current study computational prediction of binding of these pesticides on human oxyhaemoglobin using Molegro Virtual Docker (MVD) and evaluating the comparative Mole Dock Score, Root-mean square deviation (RMSD), affinity, interacting residues of human oxyhaemoglobin, number of Hydrogen bond interaction, docking score, Protein steric interaction energy (Protein EvdW) and interacting interaction of residues.

In the present study the energy bound conformation with lower value of selected ligands shows hydrogen bonding and electrostatic interactions.

The binding affinity of selected pesticides is found to be in decreasing order i.e., sarin > methyl carbamate > deltamethrin > endosulfan.

All the pesticides bind with the serine 133.

Frequent alterations in the expression of serine (amino acid) due to pesticide interaction with oxyhemoglobin may lead to produce carcinogenic cells in human beings.