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Use of Viral Entry Assays and Molecular Docking Analysis for the Identification of Antiviral Candidates against Coxsackievirus A16
Published on: July 15, 2019
Coronavirus disease 2019 drug discovery through molecular docking
1Savitribai Phule Pune University, Pune, India.
Insights
Researchers identified potential COVID-19 treatments by screening drugs and natural products using molecular docking. Several lead molecules, including atovaquone and baicalin, show promise for inhibiting coronavirus disease 2019 (COVID-19).
Area of Science:
- Virology
- Pharmacology
- Computational Chemistry
Background:
- Coronavirus disease 2019 (COVID-19), caused by SARS-CoV-2, emerged in 2019 and rapidly spread globally.
- By April 30, 2020, over 3 million cases and 217,000 deaths were reported worldwide, highlighting the urgent need for therapeutic interventions.
- The pandemic necessitated the rapid identification of accessible therapeutic agents pending vaccine development.
Purpose of the Study:
- To identify potential therapeutic agents for COVID-19 through high-throughput virtual screening.
- To analyze the efficacy of known antivirals, antimalarials, and antiparasitic drugs against SARS-CoV-2.
- To investigate the potential of natural products as COVID-19 inhibitors.
Main Methods:
- Utilized molecular docking simulations to screen a library of compounds.
- Screened 129 existing drugs (antivirals, antimalarials, antiparasitics) and 992 natural products.
- Analyzed docking results to identify lead molecules with potential inhibitory activity against COVID-19 targets.
Main Results:
- Identified several promising lead molecules from the screening process.
- Key identified compounds include atovaquone, fexofenadine acetate, ethamidindole, baicalin, glycyrrhetic acid, justicidin D, euphol, and curine.
- These molecules demonstrated potential for effective binding and inhibition.
Conclusions:
- The identified molecules represent potential candidates for novel COVID-19 therapies.
- Further investigation and clinical trials are warranted to validate their efficacy.
- This study provides a foundation for developing new treatments against SARS-CoV-2.
Abstract:
Background: The dawn of the year 2020 witnessed the spread of the highly infectious and communicable disease coronavirus disease 2019 (COVID-19) globally since it was first reported in 2019. Severe acute respiratory syndrome coronavirus-2 is the main causative agent. In total, 3,096,626 cases and 217,896 deaths owing to COVID-19 were reported by 30th April, 2020 by the World Health Organization. This means infection and deaths show an exponential growth globally. In order to tackle this pandemic, it is necessary to find possible easily accessible therapeutic agents till an effective vaccine is developed. Methods: In this study, we present the results of molecular docking processes through high throughput virtual screening to analyze drugs recommended for the treatment of COVID-19. Results: Atovaquone, fexofenadine acetate (Allegra), ethamidindole, baicalin, glycyrrhetic acid, justicidin D, euphol, and curine are few of the lead molecules found after docking 129 known antivirals, antimalarial, antiparasitic drugs and 992 natural products. Conclusions: These molecules could act as an effective inhibitory drug against COVID-19.
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