title: In vitro study on the binding of gemcitabine to bovine serum albumin.
abstract: In the present study, the interaction of gemcitabine and bovine serum albumin (BSA) has been characterized by spectroscopic methods (fluorescence, UV-vis, circular dichroism (CD) and Fourier transform infrared (FT-IR) spectroscopy) and molecular docking. Gemcitabine quenched BSA fluorescence in a static mode with binding constants of 6.61, 6.18, and 3.44 × 10⁴M⁻¹ at 290, 300, and 310 K, respectively. Meanwhile, the number of binding site was found to be approximately 1 from fluorescence titration data. The calculated thermodynamic parameters represent a spontaneous process and electrostatic force dominated binding, which was confirmed by the docking study. Furthermore, the alterations of protein secondary structure in the presence of gemcitabine were assessed by CD UV-vis and FT-IR spectroscopy. Fluorescence resonance energy transfer (FRET) analysis proved high probability of energy transfer from Trp residue to the drug molecule.
authors.affiliation: Department of Urology, Xinhua Hospital, Shanghai Jiao Tong University School of Medicine, 1665 Kongjiang Road, Shanghai 200092, PR China.
authors.forename: Haibo
authors.initials: H
authors.lastname: Shen
authors.forename: Zhengqin
authors.initials: Z
authors.lastname: Gu
authors.forename: Kang
authors.initials: K
authors.lastname: Jian
authors.forename: Juan
authors.initials: J
authors.lastname: Qi
mesh_terms: D000818:Animals; D000964:Antimetabolites, Antineoplastic / Q000737:chemistry / Q000378:metabolism*; D001665:Binding Sites / Q000187:drug effects; D002417:Cattle; D002942:Circular Dichroism; D003841:Deoxycytidine / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism; D031541:Fluorescence Resonance Energy Transfer; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation / Q000187:drug effects; D062105:Molecular Docking Simulation; D011485:Protein Binding; D012710:Serum Albumin, Bovine / Q000737:chemistry / Q000378:metabolism*; D013053:Spectrophotometry; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D017186:Titrimetry; D014364:Tryptophan / Q000378:metabolism; D000093542:Gemcitabine
chemical_list: D000964:Antimetabolites, Antineoplastic; D003841:Deoxycytidine; D012710:Serum Albumin, Bovine; D014364:Tryptophan; D000093542:Gemcitabine