Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1
Abstract
:1. Introduction
2. Results
2.1. Virtual Screening
2.2. Analysis of CB1R Binding
2.3. Activity-Based Protein Profiling
2.4. Cell Viability
3. Discussion
4. Materials and Methods
4.1. Materials
4.2. Virtual Screening
4.2.1. Proteins and Ligands Preparation
4.2.2. Re-Docking Validation
4.2.3. Protein Rigid Docking
4.2.4. Blind Induced-Fit Docking
4.3. Binding Assay
4.4. Activity-Based Protein Profiling (ABPP)
4.5. Cell Viability
5. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Drugs | Chemical Structures | Indications |
---|---|---|
Aminopterin (APGA) | Pediatric leukemia | |
Avanafil | Erectile dysfunction | |
Ceftriaxone | Bacterial infections, such as endocarditis, meningitis, pneumonia, skin infections, urinary tract infections | |
Methotrexate | Cancer, Autoimmune diseases, Ectopic pregnancies | |
Miltefosine | Leishmaniasis, Breast cancer (topical treatment) | |
PGE-1 | Erectile dysfunction, Neonatal congenital heart defects | |
Raloxifene | Osteoporosis, Breast cancer prevention | |
Raltegravir | HIV | |
Riociguat | Pulmonary hypertension | |
Valsartan | Hypertension, Heart failure, Diabetes, Kidney disease |
Drugs | Commercial Name | Dose | Features |
---|---|---|---|
Methotrexate | Trexall, Otrexup, Rasuvo, Xatmep, RediTrex, Jylamvo | Dosage depends on pathology | Methotrexate is a folate derivative that inhibits several enzymes responsible for nucleotide synthesis. It is used to treat inflammation caused by arthritis or to control cell division in neoplastic diseases. |
Miltefosine | Impavido | 50 mg BID/TID | Miltefosine is a broad spectrum antimicrobial, anti-leishmanial, phospholipid drug developed in the 1980s as an anti-cancer agent. |
Raltegravir | Isentress | 600 mg BID | Raltegravir is an antiretroviral agent used for the treatment of HIV infections. It is the first of a new class of HIV drugs. |
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Criscuolo, E.; De Sciscio, M.L.; De Cristofaro, A.; Nicoara, C.; Maccarrone, M.; Fezza, F. Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1. Pharmaceuticals 2023, 16, 1678. https://doi.org/10.3390/ph16121678
Criscuolo E, De Sciscio ML, De Cristofaro A, Nicoara C, Maccarrone M, Fezza F. Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1. Pharmaceuticals. 2023; 16(12):1678. https://doi.org/10.3390/ph16121678
Chicago/Turabian StyleCriscuolo, Emanuele, Maria Laura De Sciscio, Angela De Cristofaro, Catalin Nicoara, Mauro Maccarrone, and Filomena Fezza. 2023. "Computational and Experimental Drug Repurposing of FDA-Approved Compounds Targeting the Cannabinoid Receptor CB1" Pharmaceuticals 16, no. 12: 1678. https://doi.org/10.3390/ph16121678