Experimental and computational studies on the binding of diazinon to human serum albumin

Journal of Biomolecular Structure & Dynamics
Fataneh JafariMohsen Shahlaei

Abstract

In the present research, the binding properties of diazinon (DZN), as an organophosphorus herbicide, to human serum albumin (HSA) were investigated using combination of spectroscopic, electrochemistry, and molecular modeling techniques. Changes in the UV-Vis and FT-IR spectra were observed upon ligand binding along with a significant degree of tryptophan fluorescence quenching on complex formation. The obtained results from spectroscopic and electrochemistry experiments along with the computational studies suggest that DZN binds to residues located in subdomains IIA of HSA with binding constant about 1410.9 M-1 at 300 K. From the thermodynamic parameters calculated according to the van't Hoff equation, the enthalpy change ΔH° and entropy change ΔS° were found to be -16.695 and 0.116 KJ/mol K, respectively. The primary binding pattern is determined by hydrophobic interaction and hydrogen binding occurring in so-called site I of HSA. DZN could slightly alter the secondary structure of HSA. All of experimental results are supported by computational techniques such as docking and molecular dynamics simulation using a HSA crystal model.

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Citations

Apr 18, 2018·Journal of Biomolecular Structure & Dynamics·Prayasee BaruahSivaprasad Mitra
Jul 26, 2018·Journal of Biomolecular Structure & Dynamics·Neda Hosseinpour MoghadamSadegh Khazalpour
Sep 16, 2017·Journal of Biomolecular Structure & Dynamics·Nuriye AkbayElmas Gökoğlu
Jul 28, 2018·Journal of Biomolecular Structure & Dynamics·Hamid TanzadehpanahMassoud Saidijam
Jul 28, 2018·Journal of Biomolecular Structure & Dynamics·Leila RoufegarinejadAli Jahanban-Esfahlan
Mar 30, 2019·Nucleosides, Nucleotides & Nucleic Acids·Zahra PashahSaeed Hesami Tackallou
Mar 20, 2020·Journal of Biomolecular Structure & Dynamics·Vandana DahiyaSamanwita Pal

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Methods Mentioned

BETA
Fluorescence
circular dichroism
fluorescence technique
fluorescence spectroscopy
fluorescence resonance
biosensors

Software Mentioned

GROMOS96
Autodock
AutoDockTools
Discovery Studio
Gromacs
AutoGrid
CHARMm
PRODRG

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