Table 4 Interactions of Schiff bases with amino acid residues of target proteins in S. aureus
Schiff base | DmChDp | DmChDa | |
|---|---|---|---|
Active target | 2W9S | 2W9S | |
Active site | 3 | 2 | |
Binding energy (kcal/mol) | − 10.3 | − 10.2 | |
Interactions with amino acid residue | Van der Waals | ILE14, GLY15, VAL6, LYS45 | ILE14 |
Hydrogen bond | ALA7 (HB, 2.24 Å), THR46 (NCHB, 3.28 Å) | SER49 (HB, 2.06 Å) | |
Hydrophobic | PHE92 (π-T, 5.02 Å), ILE5 (amide-π stack, 3.92 Å), LEU20 (R, 4.36 Å), LEU20 (R, 4.31 Å), ILE50 (R, 4.43 Å), ILE50 (R, 4.51 Å), ALA7 (π-R, 5.17 Å), ILE31 (π-R, 5.18 Å), ILE5 (π-R, 4.95 Å), PHE92 (π-R, 4.27 Å) | ASN18 (amide-π stack, 4.09 Å), LEU20 (R, 4.43 Å), LEU20 (R, 4.48 Å), ILE50 (R, 4.57 Å), ILE31(π-σ, 3.99 Å), ILE5 (π-R, 4.93 Å), ALA7 (π-R, 4.63 Å), PHE92 (π-R, 4.56 Å) | |