Table 2.
Molecule docking results of rutin with α-lactalbumin (α-LA) and β-lactoglobulin (β-LG).
| Complexes | Affinity (kcal/mol) | Number of van der Waals Forces | Amino Acid Residues Involved in van der Waals Forces | Number of Hydrogen Bonds |
Amino Acid Residues Involved in Hydrogen Bonds |
|---|---|---|---|---|---|
| α-LA + Rutin | −7.5 | 13 | GLN (54,43), THR33, ALA106, TRP104, LEU105, ASN (102,45,56,44) VAL (99,42) SER47 |
1 | GLU49(2.4 Å) |
| β-LG + Rutin | −7.7 | 10 | SER30, GLU (114,108), ASN88, ALA86, LEU (87,117), VAL41, LYS (60,69) |
6 | SER116 (2.0 Å, 2.2 Å, 2.2 Å), ASN90 (2.3 Å), PRO38 (2.4 Å), ASP28 (2.1 Å) |
GLN: glutamine; THR: threonine; ALA: alanine; TRP: tryptophan; LEU: leucine; ASN: asparagine; VAL: valine; SER: serine; GLU: glutamic acid; LYS: lysine; PRO: proline; ASP: aspartic acid.