Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1197, Issue -, Pages 210-216Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2019.07.061
Keywords
Digestive enzyme; Pesticide; Density functional theory; Fluorescence spectroscopy
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Funding
- National Natural Science Foundation of China [21573057]
- Program for Innovative Research Team in University of Henan Province [17IRTSTHN001]
- Young Backbone Teachers Fund of Henan [215GGJS-089]
- Scientific Research Key Project Fund of Department of Education of Henan Province [19A150030]
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The use of the pesticide imidacloprid can be hazardous to human health. In this work, the impacts of imidacloprid on the secondary structure of pepsin were investigated through spectroscopic techniques and simulation studies. One binding site for pepsin with strong affinity was evident from changes in the fluorescence emission spectra of pepsin in the presence of imidacloprid. Calculated thermodynamic parameters based on the van't Hoff relationship indicate the predominance of hydrophobic and hydrogen bonding interactions contributing to the imidacloprid-pepsin complex. Structural changes in pepsin were also evident from changes in the UV, FTIR, CD, three-dimensional fluorescence (3D), and synchronous fluorescence spectroscopy (SFS) of pepsin upon titration with imidacloprid. Furthermore, density functional theory (DFT) calculations and molecular docking studies revealed predominant binding of imidacloprid in the hydrophobic pocket of pepsin. (C) 2019 Elsevier B.V. All rights reserved.
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