Abstract

ACRYLAMIDE INTERACTION WITH NEURON- GLUTATHIONE-STRANSFERASES (GSTs): MOLECULAR DOCKING STUDY IN DEVELOPING CHICK EMBRYO

M. Venkataswamy, B. Suman, V N Lakshmamma, K.Venkatasubbaiah3,
K. Thyaga Raju*

ABSTRACT

Acrylamide has a large database of very complex toxicity, pharmacokinetic and mode of action studies. The toxicity studies on acrylamide indicate that acrylamide is carcinogenic in rodents and produces toxic effects on the reproductive and nervous systems. On the basis of early evidence of structural and functional damage, the neuron ends are said to be the primary targets of acrylamide action for production of neurotoxicity and neurodegeneration. Hence the aim of the present investigation selected was, analysis of the effect of acrylamide on GSTs using the docking interactions between neuron-GSTs and acrylamide ligand by auto dock vina in PyRx, visualization of interactions in PyMOL. The highest GST activities observed were in 0.4mg acrylamide dose group when compared to control (P ≤ 0.0001), and other groups. Therefore at 0.4mg dose acrylamide binding was maximum to glutathione s-transferases. These binding interactions on the PDB models of PyRx and PyMOL confirmed a high degree of conservation on 3D structures of amino acids that were residues involved in the catalytic site. The recognition of ligands was almost identical, as were intermolecular contributions, hydrogen bonding, electrostatic and hydrophobic contacts. During the interaction of protein and acrylamide four amino acid residues such as Val-28, Glu 29, Phe 30, Lys 203 of neuron GST interact with acrylamide with 3.10, 3.40, 3.13, and 3.35 bond length and 115.23, 104.91, 124.70, and 73.65 bond angle, respectively. On the basis of ligand and GST interaction binding results obtained have showed that the acrylamide caused disturbances to lead to a risk of brain damage by oxidation. Further these docking results indicate that the acrylamide can bind to binding site-A from where it interact with an amino acid (Ser 208) present in the binding site-B.

Keywords: Acrylamide, Amino Acids, Antioxidants, Docking Interaction, Protein Data Bank, Glutathione-s-transferases, Neurons.