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Live Imaging and Quantification of Viral Infection in K18 hACE2 Transgenic Mice Using Reporter-Expressing Recombinant SARS-CoV-2

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Looking for SARS-CoV-2 Therapeutics Through Computational Approaches.

Marian Vincenzi¹, Flavia Anna Mercurio¹, Marilisa Leone¹

¹Institute of Biostructures and Bioimaging, National Research Council of Italy (CNR-IBB), Naples, Italy.

Current Medicinal Chemistry

|October 6, 2022

Summary

Computational methods like virtual screening accelerate the discovery of novel antiviral agents for COVID-19. Further experimental validation is crucial to confirm the therapeutic potential of these in silico identified compounds.

Keywords:

COVID-19 SARS-CoV-2 drug repurposing drug-discovery molecular modelling structure-based drug design virtual screening

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Area of Science:

Computational chemistry and pharmacology
Drug discovery and development
Virology and infectious diseases

Background:

In silico tools, including drug repurposing and structure-based virtual screening, are vital for identifying anti-COVID-19 agents.
The ongoing need for rapid and cost-effective methods drives the exploration of computational approaches for novel antiviral discovery.

Approach:

This review focuses on computational strategies, particularly docking-based virtual screening, for identifying potential antiviral agents.
Information on SARS-CoV-2, its variants, and COVID-19 treatments was gathered from the WHO, PDB, and PubMed literature searches.

Key Points:

Computational studies target viral entry by inhibiting the S-protein/ACE2 receptor complex.
In silico methods identify molecules that block viral proteases, such as Mpro, crucial for virus maturation.
Diverse compound libraries, including plant extracts, dietary compounds, and FDA-approved drugs, have been explored.

Conclusions:

Experimental validation of computationally identified compounds is essential.
Further research aims to translate in silico findings into effective COVID-19 therapeutics.