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Molecular simulation and spectroscopic studies on the interaction between perfluorohexadecanoic acid and human serum albumin

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Title Statement Molecular simulation and spectroscopic studies on the interaction between perfluorohexadecanoic acid and human serum albumin
 
Added Entry - Uncontrolled Name Zuo, Yan-Qiu
Yi, Zhong-Sheng
Xu, Jie
Rui, Yue-Fan
Wei, Yu-Cheng
Liu, Hong-Yan
 
Uncontrolled Index Term Circular dichroism; Dynamic simulation; Human serum albumin; Molecular docking; Perfluorohexadecanoic acid; Spectroscopy
 
Summary, etc. In the present study, the interaction between Perfluorohexadecanoic acid (PFHxDA) and human serum albumin (HAS) was studied by fluorescence spectroscopy, molecular docking, dynamic simulation and circular dichroism (CD). The interaction character and the effect on human serum albumin conformation were measured by simulating the physiological condition (pH= 7.4). Experiments and simulation results revealed that PFHxDA molecules and HSA have regular fluorescence quenching, and the quenching mechanism is static quenching and non-radiative energy transfer. Thermodynamic analysis revealed the binding behavior was mainly governed by hydrophobic forces. Specific binding site experiments showed that the binding site of PFHxDA was a site I of HSA. The results from the CD spectrum demonstrated that PFHxDA changed the molecular conformation of HSA, which is consistent with the results obtained by molecular docking and dynamic simulation.
 
Publication, Distribution, Etc. Indian Journal of Biochemistry and Biophysics (IJBB)
2019-08-23 14:27:09
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJBB/article/view/27593
 
Data Source Entry Indian Journal of Biochemistry and Biophysics (IJBB); ##issue.vol## 56, ##issue.no## 3 (2019): IJBB Vol.56(3) [June 2019]
 
Language Note en