The Abundant Phytocannabinoids in Rheumatoid Arthritis: Therapeutic Targets and Molecular Processes Identified Using Integrated Bioinformatics and Network Pharmacology
Abstract
:1. Introduction
2. Materials and Methods
2.1. Identification of Bioactive Compounds and Targets
2.2. Collection of Protein–Protein Interaction (PPI) Data
2.3. GO and KEGG Enrichment Analyses
2.4. Molecular Docking Validation
2.5. Molecular Dynamics (MD) Simulation
2.6. Induced-Fit Docking (IFD)
2.7. Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) Calculation
2.8. Physicochemical and ADME/T Studies
3. Results
3.1. Identification of Bioactive Compounds and Targets
3.2. Phytocannabinoids–Rheumatoid Arthritis Target and PPI Network Analysis
3.3. GO and KEGG Enrichment Analyses
3.4. Molecular Docking Validation
3.5. Molecular Dynamics
3.6. Induced-Fit Docking and MM-GBSA Calculation
3.7. Physicochemical and ADME/T Studies
4. Discussion
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
ADMET | Absorption, distribution, metabolism, excretion, and toxicity |
BBB | Blood-brain barrier |
CB | Cannabinoid receptor |
CVD | Cardiovascular disease |
GO | Gene Ontology |
IFD | Induced Fit docking |
KEGG | Kyoto Encyclopedia of Genes and Genomes |
MCODE | Molecular Complex Detection |
MM-GBSA | Molecular mechanics-generalized Born surface area |
NOS | Nitric oxide synthetase |
NSAIDs | Non-steroidal anti-inflammatory drugs |
PPI | Protein-protein interaction |
PDB | Protein data bank |
PGP | P-glycoprotein |
RA | Rheumatoid arthritis |
RMSD | Root mean square deviation |
RMSF | Root mean square fluctuation |
SPC | Simple point charge |
THC | Tetrahydrocannabinoids |
vdW | van der Waals |
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Nandi, A.; Das, A.; Dey, Y.N.; Roy, K.K. The Abundant Phytocannabinoids in Rheumatoid Arthritis: Therapeutic Targets and Molecular Processes Identified Using Integrated Bioinformatics and Network Pharmacology. Life 2023, 13, 700. https://doi.org/10.3390/life13030700
Nandi A, Das A, Dey YN, Roy KK. The Abundant Phytocannabinoids in Rheumatoid Arthritis: Therapeutic Targets and Molecular Processes Identified Using Integrated Bioinformatics and Network Pharmacology. Life. 2023; 13(3):700. https://doi.org/10.3390/life13030700
Chicago/Turabian StyleNandi, Arijit, Anwesha Das, Yadu Nandan Dey, and Kuldeep K. Roy. 2023. "The Abundant Phytocannabinoids in Rheumatoid Arthritis: Therapeutic Targets and Molecular Processes Identified Using Integrated Bioinformatics and Network Pharmacology" Life 13, no. 3: 700. https://doi.org/10.3390/life13030700