title: Studies on the binding of pepsin with three pyrethroid insecticides by multi-spectroscopic approaches and molecular docking.
abstract: In this study, the molecular interactions between pepsin and three pyrethroid insecticides, including fenvalerate, cyhalothrin and deltamethrin, were investigated by multi-spectroscopic and molecular docking methods under mimic physiological pH conditions. The results indicated that all of these insecticides could interact with pepsin to form insecticide-pepsin complexes. The binding constants, number of binding sites and thermodynamic parameters measured at different temperatures indicated that these three pyrethroid insecticides could spontaneously bind with pepsin mainly through electrostatic forces and hydrophobic interactions with one binding site. According to the theory of Föster's non-radioactive energy transfer, the distance (r) between pepsin and three pyrethroid insecticides were all found to be less than 7 nm, which implied that the energy transfer occurred between pepsin and these insecticides, leading to the quenching of pepsin fluorescence. Synchronous and three-dimensional fluorescence, CD spectra and molecular docking results indicated that all tested pyrethroid insecticides bound directly into the enzyme cavity site and the binding of insecticides into the cavity influenced the microenvironment of the pepsin activity site which resulted in the extension of peptide strands of pepsin with loss of α-helix structures.Copyright © 2016 John Wiley & Sons, Ltd.
authors.affiliation: School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, 450001, PR China.
authors.forename: Hua-Jin
authors.initials: HJ
authors.lastname: Zeng
authors.affiliation: School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, 450001, PR China.
authors.forename: Dan
authors.initials: D
authors.lastname: Yang
authors.affiliation: School of Pharmaceutical Sciences, Zhengzhou University, Zhengzhou, 450001, PR China.
authors.forename: Gui-Zhou
authors.initials: GZ
authors.lastname: Hu
authors.affiliation: College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, 450001, PR China. yangran@zzu.edu.cn.
authors.forename: Ran
authors.initials: R
authors.lastname: Yang
authors.affiliation: College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou, 450001, PR China.
authors.forename: Ling-Bo
authors.initials: LB
authors.lastname: Qu
mesh_terms: D001665:Binding Sites; D002942:Circular Dichroism; D004735:Energy Transfer; D057927:Hydrophobic and Hydrophilic Interactions; D007306:Insecticides / Q000737:chemistry / Q000378:metabolism*; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D009570:Nitriles / Q000737:chemistry / Q000378:metabolism; D010434:Pepsin A / Q000737:chemistry* / Q000378:metabolism*; D011485:Protein Binding; D017433:Protein Structure, Secondary; D011722:Pyrethrins / Q000737:chemistry / Q000378:metabolism*; D013050:Spectrometry, Fluorescence; D055672:Static Electricity
chemical_list: D007306:Insecticides; D009570:Nitriles; D011722:Pyrethrins; C017180:decamethrin; D010434:Pepsin A; C037304:cyhalothrin; C017690:fenvalerate