Table 3. Score and molecular interactions between divanillin and the amino acid residues in BSA binding sites obtained by docking simulations.
Binding Site | Molecular Interactions with Amino Acids | Score (kJ mol-1) | |||||||
---|---|---|---|---|---|---|---|---|---|
I | R194 | R198 | W213 | S343 | D450 | -63.1 | |||
vdw | HB | NH…π | HB | HB | |||||
II | N390 | R409 | Y410 | L429 | G433 | L452 | S488 | -59.7 | |
HB | CH…π | HB | vdw | vdw | vdw | vdw |
Van der Waals (vdw), hydrogen bond (HB), π interaction with amino group (NH … π), π interaction with CH group (CH … π).