Table 1 Docking binding free energies (∆G) of the synthesized candidates with (Keap1) protein.
Compound | Docking score (Kcal/mol) | RMSD | Interaction | Binding site | Distance (Å) | E (kcal/mol) | |
|---|---|---|---|---|---|---|---|
Ligand | Receptor | ||||||
1 | −6.04 | 1.43 | H-donor | S (14) | LEU557 | 4.12 | −0.5 |
H-donor | N (18) | ILE 559 | 3.16 | −1.4 | |||
pi-H | 5-ring | GLY 605 | 4.92 | −1 | |||
16 | 6.48- | 1.51 | H-acceptor | S (1) | VAL 418 | 3.63 | −2.5 |
H-acceptor | S (1) | VAL 465 | 3.69 | −2.3 | |||
H-acceptor | S (1) | VAL 465 | 3.93 | −0.5 | |||
pi-H | 5-ring | ILE 559 | 4.79 | −1.4 | |||
17 | −6.94 | 2.18 | H-donor | S (24) | VAL 604 | 3.34 | −0.5 |
H-donor | N (30) | VAL 512 | 3.04 | −1.2 | |||
pi-H | 5-ring | ILE 559 | 4.9 | −1.8 | |||
Ascorbic acid | 5.21- | 1.8 | H-donor | O (1) | GLY 367 | 3.32 | −1 |
H-donor | O (12) | VAL 512 | 2.88 | −2.3 | |||
H-donor | O (17) | GLY 367 | 0.133 | −1.4 | |||
H-acceptor | O (12) | VAL 465 | 3.31 | −0.8 | |||
H-acceptor | O (14) | VAL 418 | 0.273 | −0.8 | |||
H-acceptor | O (14) | VAL 465 | 3.22 | −0.5 | |||
PGE | 5.398- | 1.47 | H-acceptor | VAL 465 | −2.1 | ||
H-acceptor | GLY 367 | −2.5 | |||||
H-acceptor | VAL 606 | −1.4 | |||||
H-acceptor | ILE 559 | −0.5 | |||||
