title: Binding of a bcl-2 family inhibitor to bovine serum albumin: fluorescence quenching and molecular docking study.
abstract: Both fluorescence spectroscopic and molecular docking methods were used to investigate the interaction between bovine serum albumin (BSA) and a known Bcl-xl/Bcl-2 inhibitor HA 14-1. Based on the spectral overlap between the emission of BSA and absorption of HA 14-1, Forster energy transfer was proposed to be the possible quenching mechanism. The Stern-Volmer constants are 2.49 x 10⁴, 2.04 x 10⁴ and 0.90 x 10⁴ M⁻¹ at 293, 303 and 318 K, respectively, indicating that a static quenching process dominates. Thermodynamic parameters were further obtained. The derived negative Δ H (-27.51 kJ mol⁻¹) and Δ S (-11.11 J mol⁻¹ K⁻¹) values suggest hydrogen bond interaction and van der Waals force are the main binding force. The docking study was performed on BSA model. According to the docking score and the number of hydrogen bonds, the potential binding site for HA 14-1 is proposed to be the site IIA, also known as drug site 1.
authors.affiliation: Department of Chemistry, Tsinghua University, Beijing 100084, P.R. China.
authors.forename: Rui
authors.initials: R
authors.lastname: Zhao
authors.forename: Yonghua
authors.initials: Y
authors.lastname: Xie
authors.forename: Ying
authors.initials: Y
authors.lastname: Tan
authors.forename: Chunyan
authors.initials: C
authors.lastname: Tan
authors.forename: Yuyang
authors.initials: Y
authors.lastname: Jiang
mesh_terms: D000818:Animals; D001578:Benzopyrans / Q000737:chemistry / Q000494:pharmacology*; D001665:Binding Sites; D002417:Cattle; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D062105:Molecular Docking Simulation; D009570:Nitriles / Q000737:chemistry / Q000494:pharmacology*; D011485:Protein Binding; D019253:Proto-Oncogene Proteins c-bcl-2 / Q000037:antagonists & inhibitors*; D012710:Serum Albumin, Bovine / Q000737:chemistry / Q000378:metabolism*; D013050:Spectrometry, Fluorescence
chemical_list: D001578:Benzopyrans; D004791:Enzyme Inhibitors; D009570:Nitriles; D019253:Proto-Oncogene Proteins c-bcl-2; C456800:ethyl 2-amino-6-bromo-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate; D012710:Serum Albumin, Bovine