title: o-Alkylselenenylated benzoic acid accesses several sites in serum albumin according to fluorescence studies, Raman spectroscopy and theoretical simulations.
abstract: In the circulatory system, serum albumin (SA) is an important transporter of the majority of molecules with biological activity. We focused the current study on the anti-inflammatory compound, o-alkylselenenylated benzoic acid (ALKSEBEA), to determine its ability to access SA. Herein, we employed experimental procedures (fluorescence studies, Raman spectroscopy) and docking study on SA obtained from the Protein Data Bank and key conformers obtained from molecular dynamics simulations. The results show that ALKSEBEA accesses SA using a cooperative behavior according to fluorescence studies. In addition, the Raman results indicate that the ligand binding affects the backbone constituents. These results were confirmed by docking simulations tested on several SA conformers, which showed that ALKSEBEA bound on several sites on SA via π-π or π-cation interactions and that the ligand reaches other binding sites, where aromatic and basic residues as well as the backbone residues are involved.
authors.affiliation: Laboratorio de Investigación, Departamento de Química Inorgánica, Escuela Nacional de Ciencias Biológicas, Instituto Politécnico Nacional, Prolongación de Carpio y Plan de Ayala, México DF. licomartin20@gmail.com
authors.forename: Federico
authors.initials: F
authors.lastname: Martinez-Ramos
authors.forename: Yadira
authors.initials: Y
authors.lastname: Fonseca-Sabater
authors.forename: Marvin A
authors.initials: MA
authors.lastname: Soriano-Ursúa
authors.forename: Eduardo
authors.initials: E
authors.lastname: Torres
authors.forename: Martha C
authors.initials: MC
authors.lastname: Rosales-Hernández
authors.forename: José G
authors.initials: JG
authors.lastname: Trujillo-Ferrara
authors.forename: Luis E
authors.initials: LE
authors.lastname: Tolentino-Lopez
authors.forename: Ian
authors.initials: I
authors.lastname: Ilizaliturri-Flores
authors.forename: José
authors.initials: J
authors.lastname: Correa-Basurto
mesh_terms: D000480:Alkynes / Q000737:chemistry*; D019817:Benzoic Acid / Q000737:chemistry*; D003198:Computer Simulation; D006801:Humans; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D012643:Selenium / Q000737:chemistry*; D012709:Serum Albumin / Q000737:chemistry*; D013050:Spectrometry, Fluorescence / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods; D013816:Thermodynamics
chemical_list: D000480:Alkynes; D012709:Serum Albumin; D019817:Benzoic Acid; D012643:Selenium