Table 2 Insilico docking of ligand receptor interaction using autodock software
Sl. No. | Protein | Ligand | Binding energy | Ligand efficiency | Intermole energy | Ligand atoms (ring) | Docked amino acid residue (bond length) |
|---|---|---|---|---|---|---|---|
1 | NRF-2 (pdb id: 6TYM) | Swertiamarin | − 7.17 | 0.32 | − 8.99 | C-7′ O10 C-4′ H2 C-4′ H C-7 C-9 C-10 C-12 C-16 | Glu Ser His Gln Lys-5 (1.8 A) Glu-290 (2.6 and 2.0 A) Lys-137 (2.1 A) Cys |
2 | SIRT1 (pdb id: 4ZZI) | − 5.22 | 0.83 | − 3.52 | C-3 C-7 C-9 | His Cus Lys |