“…48 In order to identify the main binding site of Artepillin C toward HSA structure, competitive binding measurements were carried out (Figure 5). The K a values obtained in the presence of warfarin, ibuprofen, and digitoxin were (3.58 ± 0.10); (6.52 ± 0.12) and (5.85 ± 0.10) × 10 5 M, respectively, at 296 K. Comparing these results to the K a value without the presence of each site marker at 296 K, it was concluded that there is a decrease of 45.6 %; 0.91 % and 11.1 % for the K a value in the presence of warfarin, ibuprofen, and digitoxin, respectively, indicating that site I, where Trp-214 residue can be found, is the main binding site for Artepillin C. 31 3,0x10 5 6,0x10 5 9,0x10 5 1,2x10 6 1,5x10 6 1,2 To provide an explanation at molecular level on the binding ability between HSA and Artepillin C, molecular docking calculations were performed, suggesting the main amino acid residues and major intermolecular forces involved in the HSA:Artepillin C interaction inside subdomain IIA (site I) -the main binding site detected by the competitive binding studies described above. Considering that the spectroscopic measurements were carried out at pH = 7.4 and knowing that the pK a value of the carboxyl acid group present in the Artepillin C structure is 4.65, 49 molecular docking calculations were performed for the ionic form of the ligand.…”