Molecular Docking Studies of Medicinal Compounds against Aldose reductase Drug Target for Treatment of Type 2 Diabetes

Type 2 Diabetes is a disease that manifests from combined effect of genetic and environmental stress on multiple tissues over a period of time. An enzyme, Aldose Reductase play an important role in oxidative stress and Diabetic Mellitus was selected as a target protein for in silico screening of suitable herbal inhibitors using molecular docking. In the present work best screened ligands Ajoene, 3-O-methyl-D-chiro-inositol (D-pinitol), Butein, Leucopelargonidin, Nimbidinin, Tolbutamide and Coumarin were used for docking calculation and isolated from Allium sativum, Glycine max, Butea monosperma, Thepsiapopulena, Ficus benghalensis, Azardirachta indica, Nelumbo nucifera, Aegle marmelos respectively. Herbacetin and Quercetin from Thepsia populena. The residues Gly¹⁸, Thr¹⁹, Trp²⁰, Lys²¹, Asp⁴³, Val⁴⁷, Tyr⁴⁸, Gln⁴⁹, Asn⁵⁰, Lys⁷⁷, His¹¹⁰, Trp¹¹¹, Thr¹¹³, Ser¹⁵⁹, Asn¹⁶⁰, Asn¹⁶², His¹⁶³, Gln¹⁸³, Tyr²⁰⁹, Ser²¹⁰, Pro²¹¹, Leu²¹², Gly²¹³, Ser²¹⁴, Pro²¹⁵, Asp²¹⁶, Ala²⁴⁵, Ile²⁶⁰, Val²⁶⁴, Thr²⁶⁵, Arg²⁶⁸, Glu²⁶¹, Asn²⁶², Cys²⁹⁸, Ala²⁹⁹ and Leu³⁰⁰ were found conserved with binding site 1, which is major active site involved in interaction. In comparison with all screened ligands only 7 ligands (Butein, Herbacetin, Quercetin, Leucopelargonidin, Nimbidinin, Tolbutamide and Coumarin) were observed as best suitable ligands, which can be prominent herbal compounds for diabetes treatment.