Interaction of ceftriaxone and rutin with human serum albumin. WaterLOGSY-NMR and molecular docking study

The NMR WaterLOGSY and molecular docking methods were used to study the interaction of human serum albumin (HSA) with two drugs of different chemical structures and properties, ceftriaxone and rutin. The dissociation constants were detected by the WaterLOGSY-NMR and were equal to 220 mu M and 1400 mu M for the ceftriaxone-HSA and the rutin-HSA complexes, respectively. Calculated by molecular docking, free energies of ligand binding are in good agreement with the experimental data. Docking was applied to determine the structure of the resulting complexes and to analyze the amino acid residues that play a key role in the complex formation. (C) 2019 Elsevier B.V. All rights reserved.