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Identification of potential antivirals against SARS-CoV-2 using virtual screening method
Mohammad Rejaur Rahman1, Anik Banik2, Ishtiak Malique Chowdhury1
1Department of Molecular Biology & Genetic Engineering, Sylhet Agricultural University, Sylhet, Bangladesh.
Informatics in Medicine Unlocked
|February 17, 2021
Summary
Drug repurposing shows promise for COVID-19 treatment. Molecular docking identified Indinavir, Sorivudine, Cidofovir, and Darunavir as potential candidates against SARS-CoV-2 key proteins, warranting further investigation.
Area of Science:
- Virology
- Computational Chemistry
- Pharmacology
Background:
- Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) causes a global pandemic (COVID-19).
- Drug repurposing is an effective strategy for developing treatments for viral infections.
- Urgent need for effective COVID-19 therapeutics necessitates exploring existing drugs.
Purpose of the Study:
- To screen existing antiviral drugs for potential efficacy against SARS-CoV-2.
- To identify drug candidates with favorable binding affinities to key SARS-CoV-2 proteins.
- To evaluate the preliminary pharmacokinetic and toxicity profiles of promising drug candidates.
Main Methods:
- Molecular docking simulations were performed on 29 antiviral drugs against five critical SARS-CoV-2 proteins.
- Key target proteins included primary protease (MPP), spike ecto-domain, spike receptor binding domain, Nsp9 RNA binding protein, and HR2 domain.
- Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of top candidates were assessed via literature review.
Main Results:
- Indinavir, Sorivudine, Cidofovir, and Darunavir exhibited the lowest binding energies across all targeted SARS-CoV-2 proteins.
- ADMET analysis indicated favorable metabolism, distribution, and bioavailability for these four drug candidates, alongside some adverse effects.
- Structural analogues like Telbivudine and Tenofovir were also identified as potentially useful.
Conclusions:
- Indinavir, Sorivudine, Cidofovir, and Darunavir are recommended as potential therapeutic agents against SARS-CoV-2.
- Further in vivo studies are crucial for experimental validation of these computational findings.
- Drug repurposing offers a viable pathway for rapid development of COVID-19 treatments.
