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Open AccessArticle

Fungicide Tebuconazole Influences the Structure of Human Serum Albumin Molecule

1
Faculty of Science, Pavol Jozef Šafárik University, Jesenná 5, 041 54 Košice, Slovakia
2
Department of Chemistry, Biochemistry & Biophysics, University of Veterinary Medicine & Pharmacy, Komenského 73, 041 81 Košice, Slovakia
3
Department of Biology & Genetics, University of Veterinary Medicine & Pharmacy, Komenského 73, 041 81 Košice, Slovakia
4
First Faculty of Medicine, Charles University, Kateřinská 1, 121 08 Prague, Czech Republic
*
Author to whom correspondence should be addressed.
Molecules 2019, 24(17), 3190; https://doi.org/10.3390/molecules24173190
Received: 19 July 2019 / Revised: 28 August 2019 / Accepted: 1 September 2019 / Published: 2 September 2019
Studies of interactions between pesticides and target mammalian proteins are important steps toward understanding the pesticide′s toxicity. Using calorimetric and spectroscopic methods, the interaction between triazole fungicide tebuconazole and human serum albumin has been investigated. The spectroscopic techniques showed that fluorescence quenching of human serum albumin by tebuconazole was the result of the formation of tebuconazole/human serum albumin complex with the static type as the dominant mechanism. The association constant was found to be 8.51 × 103 L/mol. The thermodynamic parameters were obtained as ΔH = −56.964 kJ/mol, ΔS = −115.98 J/mol·K. The main active interactions forming the tebuconazole/human serum albumin complex were identified as the interplay between hydrogen bonds and/or van der Waals forces, based on thermodynamic experiments. These binding modes were corroborated well by the predictions of molecular modeling. Hydrogen bonding of tebuconazole with Arg222, Ala215 and Ala291 of human serum albumin played a relevant role in binding. The conformation changes in secondary structure were characterized by circular dichroism and 3D fluorescence spectra. View Full-Text
Keywords: tebuconazole; interaction; human serum albumin; spectroscopy; molecular modeling tebuconazole; interaction; human serum albumin; spectroscopy; molecular modeling
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MDPI and ACS Style

Želonková, K.; Havadej, S.; Verebová, V.; Holečková, B.; Uličný, J.; Staničová, J. Fungicide Tebuconazole Influences the Structure of Human Serum Albumin Molecule. Molecules 2019, 24, 3190.

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