Table 2 The molecular docking results.
Ligand/compounds | Binding energy score (S) (Kcal/mol) | RMSD | Binding distance (Å) | Type of binding interactions | Residues involved in the interaction |
|---|---|---|---|---|---|
S58 | − 14.08 | 1.53 | 3.46 and 3.40 | Hydrogen bonds | The sulfonamide oxygen with His90 and Arg513 |
3.03 and 3.36 | Hydrogen bonds | Pyrazole nitrogen and the trifluoromethyl group with Tyr355 and Arg120 | |||
3.85 | Hydrophobic interaction | Sulfonamide phenyl ring with Ser353 | |||
C1 | − 11.87 | 0.78 | 4.24 and 3.82 | Hydrogen bonds | 4-Hydroxyphenyl ring and chroman aromatic ring with Ser353 and Tyr355 |
2.91 | Hydrogen bond | Phenolic hydroxyl group with Tyr355 | |||
C2 | − 8.16 | 1.19 | 3.43 | Hydrogen bond | Carbonyl group with His90 |
C4 | − 12.17 | 1.38 | 2.93 | Hydrogen bond | Chroman ring oxygen with Tyr355 |
4.24 and 4.54 | Hydrogen bonds | 4-Hydroxy phenyl ring with Tyr355 and Lue4.53 | |||
3.81 | Hydrogen bond | Chroman aromatic ring with Ser353 | |||
C5 | − 14.85 | 1.56 | 2.56, 3.55, and 3.43 | Hydrogen bonds | 3,4,5-trihydroxytetrahydro-2H-pyran with Arg513 and His90 |
4.71 | Hydrogen bond | Cinnamate aromatic ring with Tyr355 |
