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Study on the Binding of Propiconazole to Protein by Molecular Modeling and a Multispectroscopic Method

Wang, Chao, Li, Ying
Journal of agricultural and food chemistry 2011 v.59 no.15 pp. 8507-8512
bioaccumulation, conifers, ecosystems, electrostatic interactions, fluorescence, fruits, grains, hardwood, human health, human serum albumin, models, organochlorine pesticides, propiconazole, seeds, toxicity, triazole fungicides
Propiconazole (PCZ) is an N-substituted triazole used as a fungicide on fruits, grains, seeds, hardwoods, and conifers. Although the triazole fungicides have shorter half-lives and lower bioaccumulation than the organochlorine pesticides, possible detrimental effects on the aquatic ecosystem and human health also exist. To evaluate the toxicity of PCZ at the protein level, its effects on human serum albumin (HSA) were characterized by molecular modeling and multispectroscopic method. On the basis of the fluorescence spectra, PCZ exhibited remarkable fluorescence quenching, which was attributed to the formation of a complex. The thermodynamic parameters ΔH and ΔS were calculated to be -14.980 KJ/mol and 26.966 J/(mol K), respectively, according to the van’t Hoff equation, which suggests hydrophobic and electrostatic interactions are the predominant intermolecular forces in stabilizing the PCZ-protein complex. Furthermore, HSA conformation was slightly altered in the presence of PCZ. These results indicated that PCZ indeed affected the conformation of HSA.