Spectroscopic and Molecular Docking Studies of the in Vitro Interaction between Puerarin and Cytochrome P450
Abstract
:1. Introduction
2. Results and Discussion
2.1. Fluorescence Spectroscopy
2.1.1. Quenching of CYPs Fluorescence by Puerarin
2.1.2. Fluorescence Quenching Mechanism
System | T (K) | Ksv (104 L·mol−1) | Kq (1012 L·mol−1·s−1) |
---|---|---|---|
Puerarin-CYP1A2 | 293 | 6.46 | 6.46 |
303 | 5.98 | 5.98 | |
Puerarin-CYP2D6 | 293 | 5.83 | 5.83 |
303 | 7.86 | 7.86 |
2.1.3. Binding Constant Ka and Number of Binding Site n
System | T (K) | Ka (105 L mol−1) | n |
---|---|---|---|
Puerarin-CYP1A2 | 293 | 0.19 | 0.89 |
303 | 0.23 | 0.90 | |
Puerarin-CYP2D6 | 293 | 3.39 | 1.19 |
303 | 6.56 | 1.21 |
2.1.4. Thermodynamic Parameters and Interaction Force Types
System | T (K) | ΔH (kJ mol−1) | ΔS (J mol−1·K−1) | ΔG (kJ mol−1) |
---|---|---|---|---|
Puerarin-CYP1A2 | 293 | 28.78 | 180.01 | −23.96 |
303 | 28.78 | 180.01 | −25.76 | |
Puerarin-CYP2D6 | 293 | 95.60 | 432.17 | −31.03 |
303 | 95.60 | 432.17 | −35.35 |
2.2. UV-Vis Spectra
2.3. CD Spectra
2.4. Molecular Docking
2.4.1. Molecular Docking of Interactions between Puerarin and CYP1A2
2.4.2. Molecular Docking of Interactions between Puerarin and CYP2D6
3. Experimental
3.1. Apparatus and Reagents
3.2. Methods
3.2.1. Preparation of Solutions
3.2.2. Fluorescence Spectroscopy
3.2.3. UV-Vis Spectroscopy
3.2.4. CD Spectroscopy
3.2.5. Molecular Docking
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Shao, J.; Chen, J.; Li, T.; Zhao, X. Spectroscopic and Molecular Docking Studies of the in Vitro Interaction between Puerarin and Cytochrome P450. Molecules 2014, 19, 4760-4769. https://doi.org/10.3390/molecules19044760
Shao J, Chen J, Li T, Zhao X. Spectroscopic and Molecular Docking Studies of the in Vitro Interaction between Puerarin and Cytochrome P450. Molecules. 2014; 19(4):4760-4769. https://doi.org/10.3390/molecules19044760
Chicago/Turabian StyleShao, Jiangjuan, Jianwei Chen, Tingting Li, and Xiaoli Zhao. 2014. "Spectroscopic and Molecular Docking Studies of the in Vitro Interaction between Puerarin and Cytochrome P450" Molecules 19, no. 4: 4760-4769. https://doi.org/10.3390/molecules19044760