Table 7 Docking score of compounds 1–3 against S. aureus Pyruvate Kinase
Cmpds | Affinity (kcal/mol) | H-bonds | Residual interactions | |
|---|---|---|---|---|
Hydrophobic | Van dar Waals | |||
1 | − 7.0 | -- | Lys-260 | Arg-264, Asp-346, Asp-303, Asp-261, Met-260, Tyr-302, Gly-338 |
2 | − 7.4 | Glu-234, Leu-233, Ser-236, Asp-237, Lys-271, Asn-357, Leu-269 | Val-356 | Arg-204, Val-235, Glu-352, Lys-390, Gly-270,Arg-386 |
3 | − 7.0 | Ser-411 | Val-419 | Glu-440, Val-420, Asp-58, Ile-60, Val-416, B: Lys-5, Gln-417 Thr-441 |
Amox | − 7.0 | Lys-390, Arg-386 | Asp-237, Arg-386,Val-356 | Asn-357, Thr-387, Ser-383, Lys-271, Ser-381, Ser-215, Pro-272 |