Table 8 Summary of ligand-receptor interactions of the identified major compounds towards the GSH and SOD proteins
Compound | GHS (PDB = 2A2R) | SOD (PDB = 4A7U) | ||
|---|---|---|---|---|
Binding energy (Kcal/mol) | Ligand-receptor interactions | Binding energy (Kcal/mol) | Ligand-receptor interactions | |
Co-crystallized ligand | -11.3 | 6 H-bonds Ser 65, Leu 52, Lys 44, Gln 64, Trp 38 and Gln 51 | -10.6 | 3 H-bonds with Lys 23, Pro 28 and Glu 100 |
Cinnamic acid | -12.19 | 1 H-bond with Ser 65 Ion–dipole interaction with Arg 13 | -8.76 | 2 H-bonds with lys 23 and Pro 28 Ion–dipole interaction with Lys 23 |
Ellagic acid | -17.9 | 2 H-bonds with Leu 52 and Lys 44 | -8.52 | 3 H-bonds with Pro 28, Lys 23 and Glu 100 |
Quercetin | -16.69 | 4 H-bonds with Lys 44, Trp 38, Gln 51, and Tyr 7, Indued-induced dipole force with Phe 8 | -13.97 | 3 H-bonds with Lys 23, Pro 28 and Glu 100 |
Gallic acid | -16.45 | 2 H-bond with Gln 51 and Leu 52 | -9.7 | 4 H-bons with Lys 23, Pro 28, Glu 100 |
Vanillin | -12.98 | 1 H-bond with Ser65. Ion–dipole with Arg 13 | -8.2 | 2 H-bonds with Lys 23 and Pro 28 |
Hesperidin | -11.98 | 2 H-bonds with Lys 44, Trp 38. Indued-induced dipole force with Phe 8 | -9.2 | 2 H-bonds with Lys 23, and Glu 100 |