ArticleJournal of biomolecular structure & dynamics2022
Structural analysis, virtual screening and molecular simulation to identify potential inhibitors targeting 2'-O-ribose methyltransferase of SARS-CoV-2 coronavirus.
Article in Journal of biomolecular structure & dynamics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed, 39 citations in OpenAlex.
- Article
- Assay development and screening of inhibitors targeting the SARS-CoV-2 2'-O-methyltransferase NSP16.Pharmaceutical science advances · 2025Article
- Hesperidin, a Potential Antiviral Agent against SARS-CoV-2: The Influence of Citrus Consumption on COVID-19 Incidence and Severity in China.Medicina (Kaunas, Lithuania) · 2024Review
- Coronavirus 2'-O-methyltransferase: A promising therapeutic target.Virus research · 2023Review
- SARS-CoV-2 Uses Nonstructural Protein 16 To Evade Restriction by IFIT1 and IFIT3.Journal of virology · 2023Article
- A review onExploration of targeted anti-tumor therapy · 2023Review
- SARS-CoV-2 Uses Nonstructural Protein 16 to Evade Restriction by IFIT1 and IFIT3.bioRxiv : the preprint server for biology · 2022Article
- African derived phytocompounds may interfere with SARS-CoV-2 RNA capping machinery via inhibition of 2'-O-ribose methyltransferase: AnJournal of molecular structure · 2022Article
- Chemical biology and medicinal chemistry of RNA methyltransferases.Nucleic acids research · 2022Article
- Network analytics for drug repurposing in COVID-19.Briefings in bioinformatics · 2022Article
- High throughput bioluminescent assay to characterize and monitor the activity of SARS-CoV-2 methyltransferases.PloS one · 2022Article
- Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics.Journal of molecular modeling · 2021Article
- A review on the interaction of nucleoside analogues with SARS-CoV-2 RNA dependent RNA polymerase.International journal of biological macromolecules · 2021Review
- The Role of Coronavirus RNA-Processing Enzymes in Innate Immune Evasion.Life (Basel, Switzerland) · 2021Review
- Molecular Simulation-Based Investigation of Highly Potent Natural Products to Abrogate Formation of the nsp10-nsp16 Complex of SARS-CoV-2.Biomolecules · 2021Article
- Article
- Drug Repurposing Screen for Compounds Inhibiting the Cytopathic Effect of SARS-CoV-2.bioRxiv : the preprint server for biology · 2020Article
- COVID-19 and SARS-CoV-2. Modeling the present, looking at the future.Physics reports · 2020Review
- Drug Repurposing Screen for Compounds Inhibiting the Cytopathic Effect of SARS-CoV-2.Frontiers in pharmacology · 2020Article
- Role of IFN and Complements System: Innate Immunity in SARS-CoV-2.Journal of inflammation research · 2020Review
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
SARS-CoV-2, an emerging coronavirus, has spread rapidly around the world, resulting in over ten million cases and more than half a million deaths as of July 1, 2020. Effective treatments and vaccines for SARS-CoV-2 infection do not currently exist. Previous studies demonstrated that nonstructural protein 16 (nsp16) of coronavirus is an S-adenosyl methionine (SAM)-dependent 2'-O-methyltransferase (2'-O-MTase) that has an important role in viral replication and prevents recognition by the host innate immune system. In the present study, we employed structural analysis, virtual screening, and molecular simulation approaches to identify clinically investigated and approved drugs which can act as promising inhibitors against nsp16 2'-O-MTase of SARS-CoV-2. Comparative analysis of primary amino acid sequences and crystal structures of seven human CoVs defined the key residues for nsp16 2-O'-MTase functions. Virtual screening and docking analysis ranked the potential inhibitors of nsp16 from more than 4,500 clinically investigated and approved drugs. Furthermore, molecular dynamics simulations were carried out on eight top candidates, including Hesperidin, Rimegepant, Gs-9667, and Sonedenoson, to calculate various structural parameters and understand the dynamic behavior of the drug-protein complexes. Our studies provided the foundation to further test and repurpose these candidate drugs experimentally and/or clinically for COVID-19 treatment.Communicated by Ramaswamy H. Sarma.
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