Probing the Interaction between Human Serum Albumin and 9-Hydroxyphenanthrene: A Spectroscopic and Molecular Docking Study

ACS Omega
Jing ZhangHonghui Wang

Abstract

9-Hydroxyphenanthrene (9-OHPhe), the representative hydroxyl metabolite of phenanthrene, has generated increasing concern as it is potentially hazardous to organisms. Herein, multispectroscopic and molecular docking techniques were applied to investigate the molecular interaction of human serum albumin (HSA) with 9-hydroxyphenanthrene (9-OHPhe) under simulated physiological conditions. Steady-state fluorescence and time-resolved fluorescence spectral analysis showed that 9-OHPhe quenched HSA fluorescence through a mixed static and dynamic process. HSA can bind with 9-OHPhe to form a 1:1 complex, with binding constants of 1.28 × 105, 1.36 × 105, and 1.26 × 105 L·mol-1 at 298.15, 303.15, and 308.15 K, respectively. The strong binding between HSA and 9-OHPhe is spontaneous and entropy-driven. Molecular docking indicated that the optimal binding site of 9-OHPhe with HSA was located in the IA subdomain of HSA. Thermodynamic analysis and molecular docking results suggested that hydrophobic interactions and hydrogen bond force dominated the binding process of HSA with 9-OHPhe. Specifically, 9-OHPhe formed hydrophobic interactions with LEU134, LEU139, ILE142, LEU154, PHE157, ALA158, and TYR161 and formed a 1.86 Å hydrogen bond with LEU...Continue Reading

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Citations

Dec 20, 2020·Food and Chemical Toxicology : an International Journal Published for the British Industrial Biological Research Association·Chunlei ZhuYizhong Shen
Aug 8, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Raluca BorlanSimion Astilean

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Methods Mentioned

BETA
circular dichroism
Fluorescence
fluorescence spectroscopy
Profiler

Software Mentioned

OriginPro
CDPro
Origin
GaussView
AutoDock
PyMOL
SELCON3
AutoDockTools

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