Citation: SHEN Bing-Jun, LIU Ting-Ting. Spectroscopy and Molecular Docking Technique for Investigation of Interaction between Juglone and Human Serum Albumin[J]. Chinese Journal of Analytical Chemistry, ;2020, 48(10): 1383-1391. doi: 10.19756/j.issn.0253-3820.201281 shu

Spectroscopy and Molecular Docking Technique for Investigation of Interaction between Juglone and Human Serum Albumin

School of Life Science and Technology, Changchun University of Science and Technology, Changchun 130022, China

Received Date: 18 May 2020
Revised Date: 13 July 2020

Fund Project: This work was supported by the National Natural Science Foundation of China (No.11704044), the Development Program of Science and Technology Department of Jilin Province (No.20191102011YY) and the Changchun University of Science and Technology Innovation Fund (No.JJLG-2018-14).

Juglone (Jug) is one of the main active substances in the folk anti-cancer prescription walnut green husk and there are few reports on its interaction with protein and its mechanism of action. Here, the interaction mechanism between Jug and human serum albumin (HSA) was investigated by endogenous fluorescence spectrum, ultraviolet absorption spectrum, synchronous fluorescence spectrum, 3D fluorescence spectrum and molecular docking methods under the simulative physiological conditions. Fluorescence spectra results revealed that Jug could quench (static quenching) the intrinsic fluorescence of HSA. According to the Mineweaver-Burk equation, the binding constant (K_A) was calculated to be 3.72×10² L/mol (310 K) and the number of binding sites (n) were approximately equal to 1. The thermodynamic parameters obtained by van't Hoff's law (ΔH=-142.07 kJ/mol, ΔS=-409.08 J/(mol·K)) revealed that the main forces between Jug and HSA were hydrogen bond and van der Waals. The binding distance (2.61 nm) between Jug and HSA was determined based on F rster's energy transformation law. The results of ultraviolet absorption spectroscopy, simultaneous fluorescence spectroscopy and 3D fluorescence spectroscopy indicated that Jug slightly affected the secondary structure of HSA and increased the hydrophobicity of the microenvironment around the tryosine residue. Molecular docking results further illustrated that Jug interacted with amino acid residues on subdomain Ⅲ A of HSA through van der Waals forces, hydrogen bonding and hydrophobic forces. This study was helpful to understand the storage and transportation process of Jug in human body and its effect on protein function at molecular level.
- Juglone,
- Human serum albumin,
- Fluorescence,
- Ultraviolet absorption spectrum,
- Synchronous fluorescence spectrum,
- Molecular docking simulation
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