Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 35, Issue 6, Pages 1189-1199Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2016.1174622
Keywords
human serum albumin; flavonoid; binding interaction; fluorescence spectroscopy; molecular docking
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Funding
- National Natural Science Foundation of China [81302744, 31300222]
- Natural Science Foundation of Jiangsu Province [BK20130214]
- Natural Science Foundation of the Colleges and Universities in Jiangsu Province [13KJB180025]
- Scientific Research Foundation for the Returned Overseas Chinese Scholars, Education of Ministry
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Human serum albumin (HSA) is the major transport protein affording endogenous and exogenous substances in plasma. It can affect the behavior and efficacy of chemicals in vivo through the binding interaction. AKR (3-O-alpha-L-arabinofuranosyl-kaempferol-7-O-alpha-L-rhamnopyranoside) is a flavonoid diglycoside with modulation of estrogen receptors (ERs). Herein, we investigated the binding interaction between AKR and HSA by multiple fluorescence spectroscopy and molecular modeling. As a result, AKR specifically binds in site I of HSA through hydrogen bonds, van der Waals force, and electrostatic interaction. The formation of AKR HSA complex in binding process is spontaneously exothermic and leads to the static fluorescence quenching through affecting the microenvironment around the fluorophores. The complex also affects the backbone of HSA and makes AKR access to fluorophores. Molecular modeling gives the visualization of the interaction between AKR and HSA as well as ERs. The affinity of AKR with HSA is higher than the competitive site marker Warfarin. In addition, docking studies reveal the binding interaction of AKR with ERs through hydrogen bonds, van der Waals force, hydrophobic, and electrostatic interactions. And AKR is more favorable to ERP. These results unravel the binding interaction of AKR with HSA and mechanism as an ERs modulator.
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