UTTAR PRADESH JOURNAL OF ZOOLOGY

Bioinformatics, an essential and integrated wing of advanced Life sciences which manages, analyses and manipulates the crucial mammoth data of Bio molecules where in, Molecular Modelling and Molecular Docking are its crucial tools. Considering the Flavonoids role as popular α - Amylase enzyme inhibitors, which in turn had a therapeutic role in Diabetes regulation, the current objective of the work has been designed to test the In silico analysis of the α - Amylase enzyme. Molecular docking was conducted by employing 6 potential flavonoid ligands: (a). Myricetin (b). Quercetin (c). Zinc Luteolin (d). Catechin (e). Cyanidin and (f). Daidzein. Modeller V 9.17 was used for Homology modelling of α - Amylase and iGEMDOCK v 2.1 was used for Molecular docking between α - Amylase enzyme and the ligands. Results suggests that Myricetin found to be the best of the potential flavonoid ligands with binding energy of - 116.234 kcal/mol, where as the binding energy of the remaining ligands in the descending order: Cyanidin: - 98.8208 kcal/mol ; Catechin: - 97.3075 kcal/mol; Zinc Luteolin: - 93.7762 kcal/mol; Quercetin: - 90.1663 kcal/mol and Daidzein: - 85.4134 kcal/mol. From the work, it can be concluded that Myricetin found to be the best of the flavonoid ligands (dry lab analysis), further wet lab analysis at the larger scale has to be put forth to tap its therapeutic potentiality against diabetes treatment.