title: Spectroscopic analysis of the interaction between thiazolo[2,3-b]pyrimidine analogues and bovine serum albumin.
abstract: The interaction between thiazolo[2,3-b]pyrimidine (TZPM) analogues and bovine serum albumin (BSA) was investigated by fluorescence spectroscopy and UV-Vis spectroscopy at two different temperatures (299 and 307K) under imitated physiological conditions. The results indicate that both static quenching and dynamic quenching contribute to the fluorescence quenching of BSA by TZPM. The binding constant (K(a)) and binding sites (n) were calculated from the obtained spectra. Based on the Förster non-radiation energy transfer theory, the average binding distance between BSA and TZPM was estimated. The synchronous fluorescence spectra indicate that the conformation of BSA has been changed. The comparison of binding potency of TZPM and BSA suggests that the substituents on the benzene ring enhance the binding affinity of TZPM and BSA. We investigated the possible sub-domains on BSA that bind TZPM by displacement experiments. Furthermore, to explore the effect of molecular structure on the binding, a study on quantitative structure-property relationship (QSPR) was performed, the quantitative relationship equation of R(0), r and K(a) were obtained. We observed that R(0), r and K(a) between BSA and TZPM is connected with the margin of the highest and the lowest occupied orbital energy (ΔE), dipole moment (μ), Molar Volume (V(m)), Mole Mass (M).
authors.affiliation: Key Laboratory of Theoretical Chemistry and Molecular Simulation of Ministry of Education, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China.
authors.forename: Xianyong
authors.initials: X
authors.lastname: Yu
authors.forename: Ying
authors.initials: Y
authors.lastname: Yang
authors.forename: Qing
authors.initials: Q
authors.lastname: Yao
authors.forename: Hongwen
authors.initials: H
authors.lastname: Tao
authors.forename: Shiyu
authors.initials: S
authors.lastname: Lu
authors.forename: Jian
authors.initials: J
authors.lastname: Xie
authors.forename: Hu
authors.initials: H
authors.lastname: Zhou
authors.forename: Pinggui
authors.initials: P
authors.lastname: Yi
mesh_terms: D000818:Animals; D001665:Binding Sites; D002417:Cattle; D007700:Kinetics; D008024:Ligands; D008968:Molecular Conformation; D011485:Protein Binding; D011743:Pyrimidines / Q000378:metabolism*; D012710:Serum Albumin, Bovine / Q000378:metabolism*; D013050:Spectrometry, Fluorescence; D013329:Structure-Activity Relationship; D013696:Temperature; D013844:Thiazoles / Q000378:metabolism*
chemical_list: D008024:Ligands; D011743:Pyrimidines; D013844:Thiazoles; D012710:Serum Albumin, Bovine; C030986:pyrimidine