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Updated: Oct 26, 2025
Use of Viral Entry Assays and Molecular Docking Analysis for the Identification of Antiviral Candidates against Coxsackievirus A16
Published on: July 15, 2019
Potential drugs against COVID-19 revealed by gene expression profile, molecular docking and molecular dynamic
Claudia Cava1, Gloria Bertoli1, Isabella Castiglioni2
1Institute of Molecular Bioimaging & Physiology, National Research Council (IBFM-CNR), Via F. Cervi 93, Segrate-Milan, Milan, 20090, Italy.
Abstract:
Aim: SARS-CoV-2, an emerging betacoronavirus, is the causative agent of COVID-19. Currently, there are few specific and selective antiviral drugs for the treatment and vaccines to prevent contagion. However, their long-term effects can be revealed after several years, and new drugs for COVID-19 should continue to be investigated. Materials & methods: In the first step of our study we identified, through a gene expression analysis, several drugs that could act on the biological pathways altered in COVID-19. In the second step, we performed a docking simulation to test the properties of the identified drugs to target SARS-CoV-2. Results: The drugs that showed a higher binding affinity are bardoxolone (-8.78 kcal/mol), irinotecan (-8.40 kcal/mol) and pyrotinib (-8.40 kcal/mol). Conclusion: We suggested some drugs that could be efficient in treating COVID-19.
Insights
Researchers identified potential COVID-19 treatments by analyzing gene expression and performing docking simulations. Bardoxolone, irinotecan, and pyrotinib showed high binding affinity, suggesting they could be effective against SARS-CoV-2.
Area of Science:
- Virology
- Drug Discovery
- Computational Chemistry
Background:
- Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes COVID-19.
- Limited specific antiviral treatments and vaccines are available for COVID-19.
- Long-term effects of current interventions necessitate ongoing drug development.
Purpose of the Study:
- To identify potential drug candidates for treating COVID-19.
- To evaluate the efficacy of identified drugs against SARS-CoV-2 through computational methods.
Main Methods:
- Gene expression analysis to identify drugs targeting COVID-19-altered pathways.
- Molecular docking simulations to assess drug-target interactions with SARS-CoV-2 proteins.
Main Results:
- Bardoxolone, irinotecan, and pyrotinib demonstrated significant binding affinities.
- Binding affinities: Bardoxolone (-8.78 kcal/mol), Irinotecan (-8.40 kcal/mol), Pyrotinib (-8.40 kcal/mol).
Conclusions:
- Bardoxolone, irinotecan, and pyrotinib are suggested as potential therapeutic agents for COVID-19.
- Further investigation is warranted to confirm the clinical efficacy of these drugs.
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