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Experimental and computational characterization on the binding of two fluoroquinolones to bovine hemoglobin
Author(s) -
Qin Pengfei,
Pan Xingren,
Liu Rutao,
Qiu Jicai,
Fang Xiaoyan
Publication year - 2017
Publication title -
journal of molecular recognition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.401
H-Index - 79
eISSN - 1099-1352
pISSN - 0952-3499
DOI - 10.1002/jmr.2647
Subject(s) - chemistry , docking (animal) , binding site , residue (chemistry) , circular dichroism , fluorescence , biophysics , stereochemistry , combinatorial chemistry , biochemistry , biology , medicine , physics , nursing , quantum mechanics
Abstract Ciprofloxacin (CPFX) and enrofloxacin (ENFX) are 2 representatives of widely used fluoroquinolones (FQs) with many human and veterinary applications. The residues of FQs in the environment are potentially harmful. Recently, great concern has been paid to their persistence and fate in the environment because of the potential adverse effects on humans and ecosystem functions. In the present study, we examined the interactions of bovine hemoglobin (BHb) with these 2 FQs by means of multiple spectroscopic and molecular docking methods under physiological conditions. The experimental results revealed that both FQs could bind with BHb to form complexes mainly through electrostatic interactions. And CPFX posed more of an affinity threat to BHb than ENFX. On the basis of molecular docking, both FQs could bind into the central cavity of BHb and interact with the residue Trp 37, resulting in the remarkable fluorescence quenching of protein. Additionally, as shown by the synchronous fluorescence, UV‐visible absorption and circular dichroism data, both CPFX and ENFX could lead to the conformational and microenvironmental changes of BHb, which may affect its physiological functions. The work is beneficial for understanding the biological toxicity of FQs in vivo.