title: Insights into in vitro binding of parecoxib to human serum albumin by spectroscopic methods.
abstract: Herein, we report the effect of parecoxib on the structure and function of human serum albumin (HSA) by using fluorescence, circular dichroism (CD), Fourier transforms infrared (FTIR), three-dimensional (3D) fluorescence spectroscopy, and molecular docking techniques. The Stern-Volmer quenching constants K(SV) and the corresponding thermodynamic parameters ΔH, ΔG, and ΔS have been estimated by the fluorescence quenching method. The results indicated that parecoxib binds spontaneously with HSA through van der Waals forces and hydrogen bonds with binding constant of 3.45 × 10(4) M(-1) at 298 K. It can be seen from far-UV CD spectra that the α-helical network of HSA is disrupted and its content decreases from 60.5% to 49.6% at drug:protein = 10:1. Protein tertiary structural alterations induced by parecoxib were also confirmed by FTIR and 3D fluorescence spectroscopy. The molecular docking study indicated that parecoxib is embedded into the hydrophobic pocket of HSA.
authors.affiliation: Department of Anesthesiology, Yantaishan Hospital, Yantai, 264000, Shandong Province, People's Republic of China. yantaishanyisheng@126.com.
authors.forename: Shujun
authors.initials: S
authors.lastname: Shang
authors.forename: Qingling
authors.initials: Q
authors.lastname: Liu
authors.forename: Jiandong
authors.initials: J
authors.lastname: Gao
authors.forename: Yulin
authors.initials: Y
authors.lastname: Zhu
authors.forename: Jingying
authors.initials: J
authors.lastname: Liu
authors.forename: Kaiyan
authors.initials: K
authors.lastname: Wang
authors.forename: Wei
authors.initials: W
authors.lastname: Shao
authors.forename: Shudong
authors.initials: S
authors.lastname: Zhang
mesh_terms: D001665:Binding Sites; D002942:Circular Dichroism; D006801:Humans; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D007555:Isoxazoles / Q000737:chemistry* / Q000378:metabolism; D062105:Molecular Docking Simulation; D011485:Protein Binding; D017433:Protein Structure, Secondary; D017434:Protein Structure, Tertiary; D012709:Serum Albumin / Q000737:chemistry* / Q000378:metabolism; D013050:Spectrometry, Fluorescence; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics
chemical_list: D007555:Isoxazoles; D012709:Serum Albumin; C409945:parecoxib
keywords: Circular Dichroism; FTIR; Fluorescence; Human Serum Albumin; Molecular Docking; Parecoxib