ArticleJournal of biomolecular structure & dynamics2021
Targeting SARS-COV-2 non-structural protein 16: a virtual drug repurposing study.
Article in Journal of biomolecular structure & dynamics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 36 papers, 1 of them a synthesis that pooled it.
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Who cites it
36 citing papers in PubMed, 1 synthesis or guideline pooled it, 70 citations in OpenAlex.
- A signaling pathway-driven bioinformatics pipeline for predicting therapeutics against emerging infectious diseases.F1000Research · 2021Pooled it
- Screening of RNA methyltransferase NSP16 inhibitors against SARS-CoV-2 coronavirus and study of related mechanisms.American journal of translational research · 2025Article
- Structural and functional insights into the 2'-O-methyltransferase of SARS-CoV-2.Virologica Sinica · 2024Article
- Targeting SARS-CoV-2 Non-Structural Proteins.International journal of molecular sciences · 2023Review
- Structural and non-structural proteins in SARS-CoV-2: potential aspects to COVID-19 treatment or prevention of progression of related diseases.Cell communication and signaling : CCS · 2023Review
- Repurposing FDA-approved drugs cetilistat, abiraterone, diiodohydroxyquinoline, bexarotene, and remdesivir as potential inhibitors against RNA dependent RNA polymerase of SARS-CoV-2: A comparative in silico perspective.Informatics in medicine unlocked · 2023Article
- Structural-Based Virtual Screening of FDA-Approved Drugs Repository for NSP16 Inhibitors, Essential for SARS-COV-2 Invasion Into Host Cells: Elucidation From MM/PBSA Calculation.Bioinformatics and biology insights · 2023Article
- In vitro and in silico evaluation of antiretrovirals against SARS-CoV-2: A drug repurposing approach.AIMS microbiology · 2023Article
- Computational exploration of the dual role of the phytochemical fortunellin: Antiviral activities against SARS-CoV-2 and immunomodulatory abilities against the host.Computers in biology and medicine · 2022Article
- Review
- Expression Profile and Localization of SARS-CoV-2 Nonstructural Replicase Proteins in Infected Cells.Microbiology spectrum · 2022Article
- Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2.Chemical reviews · 2022Review
- Ethnobotanical Uses, Phytochemistry, Toxicology, and Pharmacological Properties ofMolecules (Basel, Switzerland) · 2022Review
- Drug repurposing against SARS-CoV-2 using computational approaches.Drug discovery today · 2022Review
- An insight into SARS-CoV-2 structure, pathogenesis, target hunting for drug development and vaccine initiatives.RSC medicinal chemistry · 2022Review
- The impact of the suppression of highly connected protein interactions on the corona virus infection.Scientific reports · 2022Article
- Chemical biology and medicinal chemistry of RNA methyltransferases.Nucleic acids research · 2022Article
- Novel Inhibitors of 2'-Molecules (Basel, Switzerland) · 2022Article
- The molecular mechanism of SARS-CoV-2 evading host antiviral innate immunity.Virology journal · 2022Review
- Structural analysis, virtual screening and molecular simulation to identify potential inhibitors targeting 2'-O-ribose methyltransferase of SARS-CoV-2 coronavirus.Journal of biomolecular structure & dynamics · 2022Article
Corrections and comments
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Authors and funding
6 authors at 4 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Non-Structural Protein 16 (nsp-16), a viral RNA methyltransferase (MTase), is one of the highly viable targets for drug discovery of coronaviruses including SARS-CoV-2. In this study, drug discovery of SARS-CoV-2 nsp-16 has been performed by a virtual drug repurposing approach. First, drug shape-based screening (among FDA approved drugs) with a known template of MTase inhibitor, sinefungin was done and best compounds with high similarity scores were selected. In addition to the selected compounds, 4 nucleoside analogs of anti-viral (Raltgravir, Maraviroc and Favipiravir) and anti-inflammatory (Prednisolone) drugs were selected for further investigations. Then, binding energies and interaction modes were found by molecular docking approaches and compouds with lower energy were selected for further investigation. After that, Molecular dynamics (MD) simulation was carried to test the potential selected compounds in a realistic environment. The results showed that Raltegravir and Maraviroc among other compounds can bind strongly to the active site of the protein compared to sinefungin, and can be potential candidates to inhibit NSP-16. Also, the MD simulation results suggested that the Maraviroc and Raltegravir are more effective drug candidates than Sinefungin for inhibiting the enzyme. It is concluded that Raltegravir and Maraviroc which may be used in the treatment of COVID-19 after Invitro and invivo studies and clinical trial for final confirmation of drug effectiveness. Communicated by Ramaswamy H. Sarma.
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