title: Characterization of intermolecular interaction between cyanidin-3-glucoside and bovine serum albumin: spectroscopic and molecular docking methods.
abstract: The intermolecular interaction between cyanidin-3-glucoside (Cy-3-G) and bovine serum albumin (BSA) was investigated using fluorescence, circular dichroism and molecular docking methods. The experimental results revealed that the fluorescence quenching of BSA at 338 nm by Cy-3-G resulted from the formation of Cy-3-G-BSA complex. The number of binding sites (n) for Cy-3-G binding on BSA was approximately equal to 1. The experimental and molecular docking results revealed that after binding Cy-3-G to BSA, Cy-3-G is closer to the Tyr residue than the Trp residue, the secondary structure of BSA almost not change, the binding process of Cy-3-G with BSA is spontaneous, and Cy-3-G can be inserted into the hydrophobic cavity of BSA (site II') in the binding process of Cy-3-G with BSA. Moreover, based on the sign and magnitude of the enthalpy and entropy changes (ΔH(0)  = - 29.64 kcal/mol and ΔS(0)  = - 69.51 cal/mol K) and the molecular docking results, it can be suggested that the main interaction forces of Cy-3-G with BSA are Van der Waals and hydrogen bonding interactions.
authors.affiliation: College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou, 310032, China; State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology, Zhejiang University of Technology, Hangzhou, 310032, China.
authors.forename: Jie-hua
authors.initials: JH
authors.lastname: Shi
authors.forename: Jing
authors.initials: J
authors.lastname: Wang
authors.forename: Ying-yao
authors.initials: YY
authors.lastname: Zhu
authors.forename: Jun
authors.initials: J
authors.lastname: Chen
mesh_terms: D000818:Animals; D000872:Anthocyanins / Q000737:chemistry*; D002417:Cattle; D002942:Circular Dichroism; D005960:Glucosides / Q000737:chemistry*; D006860:Hydrogen Bonding; D062105:Molecular Docking Simulation; D011485:Protein Binding; D012710:Serum Albumin, Bovine / Q000737:chemistry*; D013050:Spectrometry, Fluorescence; D013816:Thermodynamics
chemical_list: D000872:Anthocyanins; D005960:Glucosides; C462279:cyanidin-3-O-beta-glucopyranoside; D012710:Serum Albumin, Bovine
keywords: Bovine serum albumin; Circular dichroism; Cyanidin-3-glucoside; Fluorescence spectroscopy; Molecular docking