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OJBTM
Online Journal of
Bioinformatics ©
Volume 20(2):112-123, 2019.
A molecular docking mechanism model for benzimidazole to inactivate glutathione reductase in
chickpea.
Gurpreet Singh* and Manmeet Kaur
*Corresponding Author,
Affiliations: Post Graduate Department of Biotechnology, Lyallpur Khalsa College, Jalandhar, 144001 Punjab INDIA. Email:
s_gp@rediffmail.com, drgurpreet@lkc.ac.in
ABSTRACT
Singh G, Kaur M., A
molecular docking mechanism model for benzimidazole to
inactivate glutathione reductase in chickpea, Onl J Bioinform., 20(2):112-123,
2019. Benzimidazoles are fungicides widely used in Agriculture. Gene mining and
structure were used to dock carbendazim with
glutathione reductase (GR) by BLAST, CLUSTALW, MEGA, GSDS, Swiss modeling, Autodock Vina and Discovery
Studio visualizer. GR, a plant enzyme is a cellular antioxidant in the
ascorbate-glutathione (ASH-GSH) cycle potentially conferring resistance to
stress in crops. We found that the test plant chickpea genome had two subunits
of GR – chloroplastic and cytoplasmic, based on
domain architecture and gene introns and exons. By molecular docking, we found
that carbendazim had binding pockets with amino acid
residues in the N-terminal of signature domains Pyridine nucleotide-disulphite oxidoreducatase for GR
protein. Further 2nd and 3rd iterations suggest that
other amino acid residues change the GR cavity and structure thus potentially
modifying its enzymatic activity. Our findings provide a plausible mechanism of
inactivation of GR by benzimidazoles by binding to
different amino acid residues.
Keywords: Glutathione reductase, molecular docking, benzimidazole
fungicide, carbendazim, chickpea.