Deciphering the molecular interaction between lysozyme and two commonly utilized pesticides: a comprehensive in-silico and spectroscopic study

Recently, the widespread application of pesticides such as chlorpyrifos (CPY) and Amitraz(AMZ) in agriculture has been linked to harmful impacts on biomolecules, presenting considerablehazards to both environmental health and public well-being. In this regard, our study aimed to explorethe potential binding interaction of lysozyme (LSZ) with CPY and AMZ through molecular modelingand different spectroscopic methods. Through computational docking, specific and highly favoredbinding sites for CPY and AMZ within the structure of lysozyme (LSZ) were identified. Moleculardynamic simulations showed that the complexes formed between CPY and AMZ with LSZ remainedstable over time, and the binding process led to structural changes in the enzyme. The UV-vis absorptionand fluorescence experiments showed the complex formation and static quenching of the intrinsicfluorescence intensities. According to circular dichroism and Fourier transform infrared investigations,binding interactions changed the secondary structure of LSZ through increasing α-helix presence anddecreasing the levels of β-sheet and β-turn content. On the other hand, complexation with CPY andAMZ decreased the stability and biological activity of LSZ. These results provide critical insights forfuture studies focused on understanding the possible dangers that pesticides could present to humanhealth.

کلیدواژه ها:

Lysozyme ، Chlorpyrifos ، Amitraz ، Docking ، MD simulation ، Spectroscopy