Table 1.
Molecular docking and interacting residues along with the score for all the complexes and available enantiomers.
| Compound ID | Enantiomer | Docking Score (kcal/mol) | Interacting Residues * |
|---|---|---|---|
| Compound 1 | R | −9.5 | F251, Q453, F456 |
| Compound 1 | S | −9.5 | F251, Q453, F456 |
| Compound 2 | R | −11.3 | F251, A452, Q453, F456 |
| Compound 2 | S | −10.9 | A452, Q453, F456 |
| Compound 3 | R | −10.7 | F251, Y424, Q453, F456 |
| Compound 3 | S | −10.3 | A452, Q453, F456 |
| Compound 4 | n/a | −10.7 | F251, Q453, F456 |
| Compound 5 | n/a | −12.0 | F251, Q453, F456 |
| Compound 6 | n/a | −9.3 | A452, Q453, F456 |
* Hydrogen bond residues are highlighted in bold.