title: Intermolecular interaction of prednisolone with bovine serum albumin: spectroscopic and molecular docking methods.
abstract: The intermolecular interaction of prednisolone with bovine serum albumin (BSA) was studied using fluorescence, circular dichroism (CD) and molecular docking methods. The experimental results showed that the fluorescence quenching of the BSA at 338 nm by prednisolone resulted from the formation of prednisolone-BSA complex. The number of binding sites (n) for prednisolone binding on BSA was approximately equal to 1. Base on the sign and magnitude of the enthalpy and entropy changes (ΔH(0)=-149.6 kJ mol(-1) and ΔS(0)=-370.7 J mol(-1)K(-1)) and the results of molecular docking, it could be suggested that the interaction forces were mainly Van der Waals and hydrogen bonding interactions. Moreover, in the binding process of BSA with prednisolone, prednisolone molecule can be inserted into the hydrophobic cavity of subdomain IIIA (site II) of BSA. The distance between prednisolone and Trp residue of BSA was calculated as 2.264 nm according to Forster's non-radiative energy transfer theory.
authors.affiliation: College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou 310032, China. shijh@zjut.edu.cn
authors.forename: Jie-hua
authors.initials: JH
authors.lastname: Shi
authors.forename: Ying-Yao
authors.initials: YY
authors.lastname: Zhu
authors.forename: Jing
authors.initials: J
authors.lastname: Wang
authors.forename: Jun
authors.initials: J
authors.lastname: Chen
authors.forename: Ya-Jing
authors.initials: YJ
authors.lastname: Shen
mesh_terms: D000818:Animals; D000893:Anti-Inflammatory Agents / Q000737:chemistry / Q000378:metabolism*; D001665:Binding Sites; D002417:Cattle; D002942:Circular Dichroism; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D062105:Molecular Docking Simulation; D011239:Prednisolone / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D012710:Serum Albumin, Bovine / Q000737:chemistry / Q000378:metabolism*; D013050:Spectrometry, Fluorescence; D013816:Thermodynamics
chemical_list: D000893:Anti-Inflammatory Agents; D012710:Serum Albumin, Bovine; D011239:Prednisolone