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Identification of terpenoids as potential inhibitors of SARS-CoV-2 (main protease) and spike (RBD) via computer-aided drug design.
- Source :
-
Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2024 Sep; Vol. 42 (15), pp. 8145-8158. Date of Electronic Publication: 2023 Aug 07. - Publication Year :
- 2024
-
Abstract
- The scientific community has been faced with a major challenge in the fight against the SARS-CoV-2 virus responsible for the COVID-19 pandemic, due to the lack of targeted antiviral drugs. To address this issue, we used an in silico approach to screen 23 natural compounds from the terpenoid class for their ability to target key SARS-CoV-2 therapeutic proteins. The results revealed that several compounds showed promising interactions with SARS-CoV-2 proteins, specifically the main protease and the spike receptor binding domain. The molecular docking analysis revealed the importance of certain residues, such as GLY143, SER144, CYS145 and GLU166, in the main protease of the SARS-CoV-2 protein, which play a crucial role in interactions with the ligand. In addition, our study highlighted the importance of interactions with residues GLY496, ARG403, SER494 and ARG393 of the spike receptor-binding domain within the SARS-CoV-2 protein. ADMET and drug similarity analyses were also performed, followed by molecular dynamics and MM-GBSA calculations, to identify potential drugs could be repurposed to combat COVID-19. Indeed, the results suggest that certain terpenoid compounds of plant origin have promising potential as therapeutic targets for SARS-CoV-2. However, additional experimental studies are required to confirm their efficacy as drugs against COVID-19.Communicated by Ramaswamy H. Sarma.
- Subjects :
- Humans
Binding Sites
Computer-Aided Design
Protease Inhibitors chemistry
Protease Inhibitors pharmacology
COVID-19 virology
Molecular Docking Simulation
Terpenes chemistry
Terpenes pharmacology
Spike Glycoprotein, Coronavirus chemistry
Spike Glycoprotein, Coronavirus metabolism
Spike Glycoprotein, Coronavirus antagonists & inhibitors
SARS-CoV-2 drug effects
SARS-CoV-2 enzymology
Antiviral Agents pharmacology
Antiviral Agents chemistry
Drug Design
Molecular Dynamics Simulation
Coronavirus 3C Proteases antagonists & inhibitors
Coronavirus 3C Proteases chemistry
Coronavirus 3C Proteases metabolism
COVID-19 Drug Treatment
Protein Binding
Subjects
Details
- Language :
- English
- ISSN :
- 1538-0254
- Volume :
- 42
- Issue :
- 15
- Database :
- MEDLINE
- Journal :
- Journal of biomolecular structure & dynamics
- Publication Type :
- Academic Journal
- Accession number :
- 37548619
- Full Text :
- https://doi.org/10.1080/07391102.2023.2245051