Probing the Interaction between Human Serum Albumin
and 9‑Hydroxyphenanthrene: A Spectroscopic and Molecular Docking
Study
Posted on 2020-07-03 - 06:13
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 LEU135.
Circular dichroism spectral analysis showed that the α-helical
content of HSA decreased from 52.3 to 50.9% after adding 9-OHPhe with
a ratio of 1:1. The obtained results are hoped to provide basic data
for understanding the potential effects of the hydroxyl metabolites
of PAHs on functional biomacromolecules.
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Zhang, Jing; Gao, Xuan; Huang, Jinyang; Wang, Honghui (2020). Probing the Interaction between Human Serum Albumin
and 9‑Hydroxyphenanthrene: A Spectroscopic and Molecular Docking
Study. ACS Publications. Collection. https://doi.org/10.1021/acsomega.0c02031
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AUTHORS (4)
JZ
Jing Zhang
XG
Xuan Gao
JH
Jinyang Huang
HW
Honghui Wang