title: An integrated approach with experimental and computational tools outlining the cooperative binding between 2-phenylchromone and human serum albumin.
abstract: 2-Phenylchromone (2PHE) is a flavone, found in cereals and herbs, indispensable in the human diet. Its chemical structure is the basis of all flavonoids present in black and green tea, soybean, red fruits and so on. Although offering such nutritional value, it still requires a molecular approach to understand its interactions with a specific target. The combination of experimental and computational techniques makes it possible to describe the interaction between 2PHE and human serum albumin (HSA). Fluorescence spectroscopy results show that the quenching mechanism is static, and thermodynamic analysis points to an entropically driven complex. The binding density function method provides information about a positive cooperative interaction, while drug displacement experiments indicate Sites 1 and 2 of HSA as the most probable binding sites. From the molecular dynamic study, it appears that the molecular docking is in agreement with experimental data and thus more realistic.
authors.affiliation: Departamento de Física, Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil; Centro Multiusuário de Inovação Biomolecular (CMIB), Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil. Electronic address: ykrocaruso@hotmail.com.
authors.forename: Ícaro Putinhon
authors.initials: ÍP
authors.lastname: Caruso
authors.affiliation: Laboratório de Tecnologia Famacêutica (LTF), UFPB, Cidade Universitária, CEP 58051-900 João Pessoa, PB, Brazil. Electronic address: jbarbosa@ltf.ufpb.br.
authors.forename: José Maria
authors.initials: JM
authors.lastname: Barbosa Filho
authors.affiliation: Centro Multiusuário de Inovação Biomolecular (CMIB), Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil. Electronic address: asaraujo@ibilce.unesp.br.
authors.forename: Alexandre Suman
authors.initials: AS
authors.lastname: de Araújo
authors.affiliation: Departamento de Física, Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil; Centro Multiusuário de Inovação Biomolecular (CMIB), Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil. Electronic address: fatima@ibilce.unesp.br.
authors.forename: Fátima Pereira
authors.initials: FP
authors.lastname: de Souza
authors.affiliation: Departamento de Física, Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil; Centro Multiusuário de Inovação Biomolecular (CMIB), Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil. Electronic address: marcelo@ibilce.unesp.br.
authors.forename: Marcelo Andrés
authors.initials: MA
authors.lastname: Fossey
authors.affiliation: Departamento de Física, Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil; Centro Multiusuário de Inovação Biomolecular (CMIB), Instituto de Biociências, Letras e Ciências Exatas (IBILCE), UNESP, Rua Cristovão Colombo 2265, CEP 15054-000 São José do Rio Preto, SP, Brazil. Electronic address: mario@ibilce.unesp.br.
authors.forename: Marinônio Lopes
authors.initials: ML
authors.lastname: Cornélio
mesh_terms: D001665:Binding Sites; D002867:Chromones / Q000737:chemistry*; D039301:Computers, Molecular; D005419:Flavonoids / Q000737:chemistry; D006801:Humans; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D012709:Serum Albumin / Q000737:chemistry; D013050:Spectrometry, Fluorescence / Q000379:methods*; D013816:Thermodynamics
chemical_list: C525486:2-phenylchromone; D002867:Chromones; D005419:Flavonoids; D012709:Serum Albumin
keywords: 2-Phenylchromone; Binding density function; Computational methods; Cooperative binding; Fluorescence spectroscopy; Human serum albumin