An integrated approach with experimental and computational tools outlining the cooperative binding between 2-phenylchromone and human serum albumin

Author(s)

Caruso, Icaro Putinhon ^{[1, 2]} ; Barbosa Filho, Jose Maria ^[3] ; de Araujo, Alexandre Suman ^[2] ; de Souza, Fatima Pereira ^{[1, 2]} ; Fossey, Marcelo Andres ^{[1, 2]} ; Cornelio, Marinonio Lopes ^{[1, 2]}

Affiliation

^[1] UNESP, Inst Biociencias Letras & Ciencias Exatas IBILCE, Dept Fis, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil

^[2] UNESP, CMIB, Inst Biociencias Letras & Ciencias Exatas IBILCE, BR-15054000 Sao Jose Do Rio Preto, SP - Brazil

^[3] Univ Fed Paraiba, LTF, BR-58051900 Joao Pessoa, Paraiba - Brazil

• Document type: Journal article
• Source: Food Chemistry; v. 196, p. 935-942, APR 1 2016.
• Web of Science Citations: 7

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. (C) 2015 Elsevier Ltd. All rights reserved. (AU)

• FAPESP's process: 10/18169-3 - Investigations of physical chemistry processes related with the binding of environmental relevant heavy metal ions by calix[4]arenes using molecular dynamics simulations
• Grantee: Alexandre Suman de Araujo
• Support Opportunities: Regular Research Grants