COMPUTATIONAL VALIDATION OF BIO-ACTIVE COMPOUNDS FROM EMBLICA OFFICINALIS GAERTN. AGAINST THE NUCLEAR FACTOR ERYTHROID 2-RELATED FACTOR 2 (NFE2L2) IN TYPE 2 DIABETES MELLITUS

Emblica officinalis Gaertn. is used in the Indian systems of medicine for the management of Type 2 diabetes mellitus (T2DM) because of its antioxidant effects. Nuclear factor erythroid 2-related factor 2 (NFE2L2) is an essential transcription factor for translating phase II antioxidant enzymes and stressresponsive protein. Therefore, NFE2L2 has become a therapeutic target for people with T2DM. In the current study, bioactive compounds from E. officinalis have been retrieved and processed through Lipinski’s rule and selected for molecular docking with NFE2L2 protein. The biguanide metformin used for T2DM was taken as standard. After docking, kaempferol and ellagic acid scored higher binding affinity with domain region of NFE2L2 protein, while metformin scored less. Quantum computation was performed to study the reactivity. Molecular dynamic simulation of the protein-ligand complexes was performed to identify the dynamic behavior. This investigation indicates that kaempferol and ellagic acid can be expected to become future drug candidates for managing T2DM.