Investigation of binding between fluoroquinolones and pepsin by fluorescence spectroscopy and molecular simulation

In this paper, the interactions of pepsin with fluoroquinolones, including norfloxacin (NFX) or ofloxacin (OFX), were investigated using fluorescence spectroscopy. The effects of NFX or OFX on pepsin showed that the molecular conformation of pepsin and the microenvironment of tryptophan residues wer...

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Bibliographic Details
Published in:Luminescence (Chichester, England) England), 2019-09, Vol.34 (6), p.595-601
Main Authors: Lian, Shu‐Qin, Lian, Jie, Wang, Gui‐Rong, Li, Lin, Yang, Dong‐Zhi, Xue, Yun‐sheng
Format: Article
Language:English
Subjects:
Analytical methods
Anti-Bacterial Agents - chemistry
Binding
Computer simulation
Conformation
Constants
Enthalpy
Fleroxacin
Fleroxacin - chemistry
Fluorescence
Fluorescence spectroscopy
Fluoroquinolones
Fluoroquinolones - chemistry
Gatifloxacin
Kinetics
Molecular Conformation
Molecular Docking Simulation
Molecular interactions
Molecular modelling
Norfloxacin
Norfloxacin - chemistry
Ofloxacin
Pepsin
Pepsin A - chemistry
Physiological effects
Protein Binding
Quenching
Simulation
Spectrometry, Fluorescence
Spectroscopy
Spectrum analysis
Tryptophan
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Summary:In this paper, the interactions of pepsin with fluoroquinolones, including norfloxacin (NFX) or ofloxacin (OFX), were investigated using fluorescence spectroscopy. The effects of NFX or OFX on pepsin showed that the molecular conformation of pepsin and the microenvironment of tryptophan residues were changed under mimicked physiological conditions. Static quenching was suggested as a factor. Quenching constants and binding constants were determined and thermodynamic parameters were calculated at three temperatures (25°C, 31°C and 37°C). Molecular interaction distances (binding distance r) were obtained. Binding was enthalpy driven and the process was spontaneous. Synchronous fluorescence, three‐dimensional fluorescence spectroscopy and molecular simulation were used for analysis. Interactions were further tested using molecular modelling. Quenching and binding constants of NFX with pepsin were the highest when testing NFX/OFX/fleroxacin/gatifloxacin with pepsin combinations. NFX was the strongest quencher, and affinity of NFX for pepsin was higher than that of OFX/fleroxacin/gatifloxacin.
ISSN:1522-7235
1522-7243
DOI:10.1002/bio.3642