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Current Drug Discovery Technologies

Author(s): Negar Omidkhah, Farzin Hadizadeh*, Razieh Ghodsi*, Prashant Kesharwani and Amirhossein Sahebkar*

DOI: 10.2174/0115701638279362240223070810

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In silico Evaluation of NO-Sartans against SARS-CoV-2

Article ID: e050324227669 Pages: 32

  • * (Excluding Mailing and Handling)

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.

Graphical Abstract

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