Protein ligand interaction analysis an insilico potential drug target identification in diabetes mellitus and nephropathy

摘要

Diabetes mellitus is a multisystem disorder leading to hyperglycemia and other metabolic abnormalities leading to complications in many organs of the human body including the kidney. Oxidative stress induced by hyperglycemia can produce dysfunction of pancreatic beta-cells, as well as lead to various other forms of tissue damage in patients with diabetes mellitus. Therefore, it seems reasonable that antioxidants can play a role in the management of diabetic nephropathy. Brain-derived neurotrophic factor (BDNF), which plays a role in human glucose metabolism, has been implicated in the pathogenesis of Alzheimer's disease and depression, which co-exist with type II diabetes. Ras homolog gene is one of the genes associated with Diabetic nephropathy. Three Dimensional structures of the proteins RHOD, BDNF were taken from the PDB databank and the ligands, Astaxanthin, Beta carotene were downloaded from Ligand database. Protein Ligand Docking was done for the target proteins and antioxidant ligands. BDNF and Astaxanthin-Docking Energy range: Emin = -225.39, Emax = -74.12, BDNF and β-carotene- Docking Energy range: Emin = -220.68, Emax = -69.21, RHOD and Astaxanthin Docking Energy range: Emin = -247.72, Emax = -88.39, Rhod and β-carotene Docking Energy range: Emin = -232.07, Emax = -86.55. In docking the lowest minimum energy has the highest affinity. It is concluded that astaxanthin docking score when compared with β-carotene is lowest so, it has the highest affinity with the target proteins. In conclusion, Astaxanthin has powerful antioxidant properties, with the potential to be used in reducing glucose toxicity.