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Comparative Computational Analysis of Dirithromycin and Azithromycin in Search for a Potent Drug against COVID-19 caused by SARS-CoV-2: Evidence from molecular docking and dynamic simulation
- Source :
- Cellular and molecular biology (Noisy-le-Grand, France). 67(5)
- Publication Year :
- 2022
-
Abstract
- Due to the emergency and uncontrolled situation caused by the COVID-19 pandemic that arising in the entire world, it is necessary to choose available drugs that can inhibit or prevent the disease. Therefore, the repurposing of the commercial antibiotic, dirithromycin has been screened for the first time against fifteen receptors and compared to the azithromycin using a molecular docking approach to identify possible SARS-CoV-2 inhibitors. Our docking results showed that dirithromycin fit significantly in the Furin catalytic pocket having the lowest binding score (-9.9 Kcal/mol) with respect to azithromycin (-9.4 Kcal/mol) and can interact and block both Asp154 and Ser368 residues by Van der Walls interaction as well as bound to His194 and Ser368 residues via hydrogen bonds. Good results were also obtained with the Tmprss-2 receptor. A Molecular Dynamic simulation was assessed to confirm this interaction. Additionally, detailed receptor-ligand interactions with SARS-CoV-2 and pro-inflammatory mediators were investigated suggesting more target information with interesting results. The findings of this study are very efficient and provide a basis for the development of dirithromycin for clinical trial applications to be efficient in treating SARS-CoV-2 infections.
- Subjects :
- anti-SARS-CoV-2
Dirithromycin
SARS-CoV-2
structural proteins
General Medicine
molecular docking
Azithromycin
Molecular Dynamics Simulation
Viral Nonstructural Proteins
Antiviral Agents
Erythromycin
COVID-19 Drug Treatment
Molecular Docking Simulation
non-structural proteins
dynamic study
Humans
azithromycin
structural proteins, non-structural proteins
Pandemics
Subjects
Details
- ISSN :
- 1165158X
- Volume :
- 67
- Issue :
- 5
- Database :
- OpenAIRE
- Journal :
- Cellular and molecular biology (Noisy-le-Grand, France)
- Accession number :
- edsair.doi.dedup.....5078219056f9c56f298aabef1c46f104