In silico Evaluation of NO-Sartans against SARS-CoV-2.
Curr Drug Discov Technol
; 21(6): e050324227669, 2024.
Article
in En
| MEDLINE
| ID: mdl-38445698
ABSTRACT
INTRODUCTION:
Numerous clinical trials are currently investigating the potential of nitric oxide (NO) as an antiviral agent against coronaviruses, including SARS-CoV-2. Additionally, some researchers have reported positive effects of certain Sartans against SARS-CoV-2.METHOD:
Considering the impact of NO-Sartans on the cardiovascular system, we have compiled information on the general structure, synthesis methods, and biological studies of synthesized NOSartans. In silico evaluation of all NO-Sartans and approved sartans against three key SARS-CoV- -2 targets, namely Mpro (PDB ID 6LU7), NSP16 (PDB ID 6WKQ), and ACE-2 (PDB ID 1R4L), was performed using MOE.RESULTS:
Almost all NO-Sartans and approved sartans demonstrated promising results in inhibiting these SARS-CoV-2 targets. Compound 36 (CLC-1280) showed the best docking scores against the three evaluated targets and was further evaluated using molecular dynamics (MD) simulations.CONCLUSION:
Based on our in silico studies, CLC-1280 (a Valsartan dinitrate) has the potential to be considered as an inhibitor of the SARS-CoV-2 virus. However, further in vitro and in vivo evaluations are necessary for the drug development process.Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Computer Simulation
/
Molecular Docking Simulation
/
Angiotensin-Converting Enzyme 2
/
SARS-CoV-2
Limits:
Humans
Language:
En
Journal:
Curr Drug Discov Technol
Journal subject:
FARMACOLOGIA
Year:
2024
Document type:
Article
Affiliation country:
Irán
Country of publication:
Emiratos Árabes Unidos