title: Evaluation of the binding of perfluorinated compound to pepsin: Spectroscopic analysis and molecular docking.
abstract: In this paper, we investigated the binding mode of perfluorooctanoic acid (PFOA) and perfluorononanoic acid (PFNA) to pepsin using spectroscopies and molecular docking methods. Fluorescence quenching study indicated that their different ability to bind with pepsin. Meanwhile, time-resolved fluorescence measurements established that PFOA and PFNA quenched the fluorescence intensity of pepsin through the mechanism of static quenching. The thermodynamic parameters showed that hydrophobic forces were the main interactions. Furthermore, UV-vis, FTIR, three-dimensional fluorescence and molecular docking result indicated that PFCs impact the conformation of pepsin and PFOA was more toxic than PFNA. The conformational transformation of PFOA/PFNA-pepsin was confirmed through the quantitative analysis of the CD spectra. The present studies offer the theory evidence to analyze environmental safety and biosecurity of PFCs on proteases.
authors.affiliation: Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China; Henan Key Laboratory of Green Chemical Media and Reactions, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China. Electronic address: yueyuan-8047@163.com.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Yue
authors.affiliation: Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China.
authors.forename: Yangyang
authors.initials: Y
authors.lastname: Sun
authors.affiliation: Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China.
authors.forename: Xuyang
authors.initials: X
authors.lastname: Yan
authors.affiliation: Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China; Henan Key Laboratory of Green Chemical Media and Reactions, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China.
authors.forename: Jianming
authors.initials: J
authors.lastname: Liu
authors.affiliation: Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China.
authors.forename: Shufang
authors.initials: S
authors.lastname: Zhao
authors.affiliation: Collaborative Innovation Center of Henan Province for Green Manufacturing of Fine Chemicals, Key Laboratory of Green Chemical Media and Reactions, Ministry of Education, School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China.
authors.forename: Jia
authors.initials: J
authors.lastname: Zhang
mesh_terms: D002210:Caprylates / Q000737:chemistry* / Q000633:toxicity; D004785:Environmental Pollutants / Q000737:chemistry* / Q000633:toxicity; D005227:Fatty Acids; D005466:Fluorocarbons / Q000737:chemistry* / Q000633:toxicity; D057927:Hydrophobic and Hydrophilic Interactions; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D010434:Pepsin A / Q000737:chemistry*; D011485:Protein Binding; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics
chemical_list: D002210:Caprylates; D004785:Environmental Pollutants; D005227:Fatty Acids; D005466:Fluorocarbons; C101816:perfluoro-n-nonanoic acid; C023036:perfluorooctanoic acid; D010434:Pepsin A
keywords: Binding mechanism; Digestive enzymes; Fluorescence; Perfluorinated compound