title: Probing deep into the interaction of a fluorescent chalcone derivative and bovine serum albumin (BSA): an experimental and computational study.
abstract: In the present manuscript, a novel fluorescent chalcone derivative is synthesized and its photophysical properties are fully characterized. The designed fluorophore is applied as a probe to study protein-dye interactions with bovine serum albumin. Circular dichroism gave interesting results on the thermodynamics of the interaction. NMR spectroscopy, especially relaxation measurements, revealed the atoms in the chalcone derivative that interacts with the protein upon binding. Molecular docking calculations indicate that the most favourable binding sites are near the two tryptophan residues. Furthermore, ab initio and DFT calculations offer insights into the reactivity and physicochemical properties of this novel fluorophore.
authors.affiliation: Laboratory of Medicinal and Technological Chemistry, University of Brasilia (IQ-UnB), Campus Universitário Darcy Ribeiro, CEP 70904970, P.O. Box 4478, Brasilia-DF, Brazil.
authors.forename: Haline G O
authors.initials: HG
authors.lastname: Alvim
authors.forename: Emma L
authors.initials: EL
authors.lastname: Fagg
authors.forename: Aline L
authors.initials: AL
authors.lastname: de Oliveira
authors.forename: Heibbe C B
authors.initials: HC
authors.lastname: de Oliveira
authors.forename: Sonia M
authors.initials: SM
authors.lastname: Freitas
authors.forename: Mary-Ann E
authors.initials: MA
authors.lastname: Xavier
authors.forename: Thereza A
authors.initials: TA
authors.lastname: Soares
authors.forename: Alexandre F
authors.initials: AF
authors.lastname: Gomes
authors.forename: Fabio C
authors.initials: FC
authors.lastname: Gozzo
authors.forename: Wender A
authors.initials: WA
authors.lastname: Silva
authors.forename: Brenno A D
authors.initials: BA
authors.lastname: Neto
mesh_terms: D000818:Animals; D002417:Cattle; D002599:Chalcone / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005456:Fluorescent Dyes / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D055668:Photochemical Processes; D011789:Quantum Theory; D012710:Serum Albumin, Bovine / Q000737:chemistry*
chemical_list: D005456:Fluorescent Dyes; D012710:Serum Albumin, Bovine; D002599:Chalcone