ArticleMicrobial pathogenesis2020
Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease.
Article in Microbial pathogenesis, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 47 papers, 1 of them a synthesis that pooled it.
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Who cites it
47 citing papers in PubMed, 1 synthesis or guideline pooled it, 166 citations in OpenAlex.
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- Molecular docking and antibacterial and antibiotic-modifying activities of synthetic chalcone (2E)-1-(3'-aminophenyl)-3-(4-dimethylaminophenyl)-prop-2-en-1-one in a MepA efflux pump-expressing Staphylococcus aureus strain.Folia microbiologica · 2025Article
- Structure and Ligand Based Virtual Screening and MPO Topological Analysis of Triazolo Thiadiazepine-fused Coumarin Derivatives as Anti-Parkinson Drug Candidates.Molecular biotechnology · 2025Article
- Bioactive structures for inhibitors ofFuture medicinal chemistry · 2025Article
- Antibacterial and Antibiofilm Activities of Hydralazine, an Antihypertensive Drug: In Vitro and In Silico Approaches.Antibiotics (Basel, Switzerland) · 2025Article
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Corrections and comments
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Authors and funding
7 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Coronavirus (COVID-19) is an enveloped RNA virus that is diversely found in humans and that has now been declared a global pandemic by the World Health Organization. Thus, there is an urgent need to develop effective therapies and vaccines against this disease. In this context, this study aimed to evaluate in silico the molecular interactions of drugs with therapeutic indications for treatment of COVID-19 (Azithromycin, Baricitinib and Hydroxychloroquine) and drugs with similar structures (Chloroquine, Quinacrine and Ruxolitinib) in docking models from the SARS-CoV-2 main protease (M-pro) protein. The results showed that all inhibitors bound to the same enzyme site, more specifically in domain III of the SARS-CoV-2 main protease. Therefore, this study allows proposing the use of baricitinib and quinacrine, in combination with azithromycin; however, these computer simulations are just an initial step for conceiving new projects for the development of antiviral molecules.
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