Investigating the effect of pH on the interaction of cypermethrin with human serum albumin: Insights from spectroscopic and molecular dynamics simulation studies

To efficiently combat the negative consequences of the utilization of pesticides and hazardous substances with biomolecules, it is crucial to comprehend the features of the corresponding compounds. In this study, interactions between cypermethrin (CYP) and HSA at neutral and acidic pH were investiga...

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Bibliographic Details
Published in:International journal of biological macromolecules 2024-02, Vol.257 (Pt 1), p.128459-128459, Article 128459
Main Authors: Mohammadi, Mohammad Ali, Shareghi, Behzad, Farhadian, Sadegh, Uversky, Vladimir N.
Format: Article
Language:English
Subjects:
Albumin of human serum (HSA)
Binding Sites
Circular Dichroism
Cypermethrin (CYP)
Fluorescence quenching
Fourier-transform infrared (FTIR)
Humans
Hydrogen-Ion Concentration
Molecular Docking Simulation
Molecular Dynamics Simulation
Molecular dynamics simulations
Protein Binding
Pyrethrins
Serum Albumin, Human - chemistry
Spectrometry, Fluorescence
Spectroscopy of UV/VIS absorption
Spectroscopy, Fourier Transform Infrared - methods
Thermodynamics
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Summary:To efficiently combat the negative consequences of the utilization of pesticides and hazardous substances with biomolecules, it is crucial to comprehend the features of the corresponding compounds. In this study, interactions between cypermethrin (CYP) and HSA at neutral and acidic pH were investigated using a set of spectroscopic and computational tools, such as UV/VIS's absorption spectroscopy, fluorescence, Fourier-transform infrared (FTIR) spectroscopy, molecular docking, and molecular dynamics. Furthermore, the effect of CYP on the HSA thermal stability was investigated. The increase in the CYP concentration at acidic and neutral pH resulted in static HSA fluorescence quenching. In the interaction between HSA and CYP at both pH, increasing the temperature led to a decrease in the Stern-Volmer quenching constant and the binding constant. We also revealed that with increasing CYP concentration, the melting temperature of HSA increases at both pH values.
ISSN:0141-8130
1879-0003
DOI:10.1016/j.ijbiomac.2023.128459