The Potential Mechanisms of Catechins in Tea for Anti-Hypertension: An Integration of Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation
Abstract
:1. Introduction
2. Materials and Methods
2.1. Collection of Catechin Targets
2.2. Screening of Hypertension-Related Targets
2.3. Screening of Key Targets and Construction and Analysis of the Protein–Protein Interaction (PPI) Network
2.4. GO and KEGG Pathway Enrichment Analyses
2.5. Molecular Docking
2.6. Molecular Dynamics Simulation
3. Results
3.1. Screening of Potential Targets for the Anti-Hypertensive Effects of Catechin Components
3.2. Protein–Protein Interaction (PPI) Network Analysis and Key Target Screening
3.3. Functional Enrichment Analysis of Key Targets
3.4. Molecular Docking Verification
3.5. Molecular Dynamics Simulations and Binding Free Energy Calculations
4. Discussion
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
List of Major Abbreviations
Abbreviation | Full name |
HTN | hypertension |
C | catechin |
EC | epicatechin |
GC | gallocatechin |
EGC | epigallocatechin |
CG | catechin gallate |
ECG | epicatechin gallate |
GCG | gallocatechin gallate |
EGCG | epigallocatechin gallate |
RMSD | root mean square deviation |
Rg | radius of gyration |
SASA | solvent-accessible surface area |
MD | molecular dynamics |
BP | biological process |
CC | cellular component |
MF | molecular function |
PPI | protein–protein interaction |
ΔGbind | binding free energies |
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Compound Name | Affinity (kcal/mol) | |||
---|---|---|---|---|
MMP9 | HIF1A | BCL2 | Mean | |
CG | −8.9 | −8.6 | −6.5 | −8.0 |
GCG | −8.9 | −8.4 | −6.5 | −7.9 |
ECG | −8.0 | −8.8 | −6.2 | −7.7 |
EGCG | −8.0 | −8.5 | −6.7 | −7.7 |
Mean | −8.5 | −8.6 | −6.5 | |
enalapril | −7.1 | −6.7 | −6.0 | −6.6 |
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Tuo, Y.; Lu, X.; Tao, F.; Tukhvatshin, M.; Xiang, F.; Wang, X.; Shi, Y.; Lin, J.; Hu, Y. The Potential Mechanisms of Catechins in Tea for Anti-Hypertension: An Integration of Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation. Foods 2024, 13, 2685. https://doi.org/10.3390/foods13172685
Tuo Y, Lu X, Tao F, Tukhvatshin M, Xiang F, Wang X, Shi Y, Lin J, Hu Y. The Potential Mechanisms of Catechins in Tea for Anti-Hypertension: An Integration of Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation. Foods. 2024; 13(17):2685. https://doi.org/10.3390/foods13172685
Chicago/Turabian StyleTuo, Yanming, Xiaofeng Lu, Fang Tao, Marat Tukhvatshin, Fumin Xiang, Xi Wang, Yutao Shi, Jinke Lin, and Yunfei Hu. 2024. "The Potential Mechanisms of Catechins in Tea for Anti-Hypertension: An Integration of Network Pharmacology, Molecular Docking, and Molecular Dynamics Simulation" Foods 13, no. 17: 2685. https://doi.org/10.3390/foods13172685