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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: email@example.com, firstname.lastname@example.org
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.