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In Silico Protein-Ligand Docking Studies on Thiazolidinediones analogs as Potential Aldose reductase Inhibitors

Author: Neelam Khan, Girendra Gautam and Arun K.Gupta

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Abstract

Aldose reductase (ALR) enzyme plays a key role in polyol pathway, there is conversion of excess amount of glucose into sorbitol and inhibit secondary complication of diabetes mellitus. The docking study is explored the structural interaction between ligand and enzyme to developed more effective ALR inhibitors. The docking study was performed on a substituted thiazolidinedione derivatives as potential aldose reductase inhibitor and these compounds were carried out, by using Molegro Virtual Docker v 6.0 on a set of representative compounds within the active site region of 4lua. Based on the validations and hydrogen bond interactions with at least two key active site residues made by R substituents were considered for evaluation. The docking results of most stable binding ligand Thr 113, Lys 21 with Moldock score -136.518 involved in 2 hydrogen bonds with amino acid residues, within the binding site region of 4lua. Although, other H-bond interactions exist, these hydrogen bonds are releva

Keywords

Aldose reductase (AR) enzyme, Molecular Docking, Thiazolidinediones, A Rinhibitors (ARI) Molegro Virtual Docker (MVD)

Conclusion

The docking studies detailed above provide estimates of the inhibitory activities of the docked ligand. The results show that thiazolidinedione derivatives (TA01-11) observed with inhibitory activity of aldose reductase enzyme and also interact with the residues in the active site which are important for their biological activity, thus, thiazolidinedione derivative (TA-03) compound could be a putative inhibitor of aldose reductase and can be used to prevent the onset/treatment of diabetic complication.

References

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How to cite this article

Neelam Khan, Girendra Gautam and Arun K. Gupta (2019). In Silico Protein-Ligand Docking Studies on Thiazolidinediones analogs as Potential Aldose reductase Inhibitors. Biological Forum – An International Journal, 11(1): 77-83.