TABLE 1.
Noncovalent interactions of linagliptin (LG) and rabeprazole sodium (RS) with bovine serum albumin (PDB ID: 3v03)
| Drug Code | Structure (3D) | Binding affinity (kcal/mol) | Hydrogen bond (AA…Ligand) | Hydrophobic interaction (AA…Ligand) | Electrostatic interaction (AA…Ligand) |
|---|---|---|---|---|---|
| LG |
|
–9.5 | ASP108 (3.53) Carbon‐hydrogen bond | ARG458 (4.53) Pi‐Cation | |
| PRO110 (4.81) Alkyl | ARG458 (3.87) Pi‐Cation | ||||
| LEU189 (4.23) Alkyl | |||||
| LEU189 (5.34) Alkyl | |||||
| ILE455 (5.22) Pi‐Alkyl | |||||
| ALA193 (4.45) Alkyl | |||||
| ALA193 (5.29) Pi‐Alkyl | |||||
| ALA193 (4.74) Pi‐Alkyl | |||||
| ARG458 (4.43) Pi‐Alkyl | |||||
| RS |
|
–7.9 |
GLU353 (2.26) C‐O…H‐N ARG (2.24) O‐H…O = S |
VAL215 (5.13) Pi‐Alkyl VAL481 (4.82) Alkyl LYS211 (4.46) Amide Pi‐Stacked ALA212 (3.72) Pi‐sigma ALA212 (3.80) Pi‐sigma ALA212 (3.63) Alkyl LEU326 (5.48) Pi‐Alkyl LEU346 (4.14) Alkyl |
Abbreviations: AA, amino acid; ALA, alanine; ARG, arginine; ASP, asparate; GLU, glutamate; LEU, leucine; LG, linagliptin; Lys, Lysine; PRO, proline; RS, rabeprazole sodium; VAL, valine.