ArticleJournal of biomolecular structure & dynamics2021
Targeting SARS-CoV-2: a systematic drug repurposing approach to identify promising inhibitors against 3C-like proteinase and 2'-O-ribose methyltransferase.
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 166 papers, 2 of them syntheses that pooled it.
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Who cites it
166 citing papers in PubMed, 2 syntheses or guidelines pooled it, 350 citations in OpenAlex.
- A Systematic Review of the Global Intervention for SARS-CoV-2 Combating: From Drugs Repurposing to Molnupiravir Approval.Drug design, development and therapy · 2022Pooled it
- Computational drug discovery and repurposing for the treatment of COVID-19: A systematic review.Bioorganic chemistry · 2021Pooled it
- Comparing the effectiveness of Atazanavir/Ritonavir/Dolutegravir/Hydroxychloroquine and Lopinavir/Ritonavir/Hydroxychloroquine treatment regimens in COVID-19 patients.Journal of medical virology · 2021Trial
- Phytochemical Screening and Computational Insights into VP26 Inhibitors for Mitigating White Spot Syndrome Virus in Shrimp Aquaculture.Molecular biotechnology · 2026Article
- AΙ-Driven Drug Repurposing: Applications and Challenges.Medicines (Basel, Switzerland) · 2025Review
- Scopoletin: A Validated Protector against Cerulein-induced Acute Pancreatitis & Associated Lung Injury by Regulating PPAR- γ "A Multidimensional Approach".Molecular biotechnology · 2025Article
- Computational exploration of Eucommia ulmoides flavonoids as potential RANKL inhibitors via molecular docking and dynamics simulations.Scientific reports · 2025Article
- In silico screening of naturally derived dietary compounds as potential butyrylcholinesterase inhibitors for Alzheimer's disease treatment.Scientific reports · 2025Article
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- Immuno-epigenetic paradigms in coronavirus infection.Frontiers in immunology · 2025Review
- Identification of Candidate Inhibitors to SARS-CoV-2's Enzymes and Potential Disruptors of Its Structural Proteins' Interactions.Advanced biomedical research · 2025Article
- Navigating the COVID-19 Therapeutic Landscape: Unveiling Novel Perspectives on FDA-Approved Medications, Vaccination Targets, and Emerging Novel Strategies.Molecules (Basel, Switzerland) · 2024Review
- Myrtucommulones and Related Acylphloroglucinols from Myrtaceae as a Promising Source of Multitarget SARS-CoV-2 Cycle Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Natural Isatin Derivatives Against Black Fungus: In Silico Studies.Current microbiology · 2024Article
- Fragment-based Drug Discovery Strategy and its Application to the Design of SARS-CoV-2 Main Protease Inhibitor.Current medicinal chemistry · 2024Review
- Embedded monitoring system and teaching of artificial intelligence online drug component recognition.Open life sciences · 2024Article
- De Novo Potent Peptide Nucleic Acid Antisense Oligomer Inhibitors Targeting SARS-CoV-2 RNA-Dependent RNA Polymerase via Structure-Guided Drug Design.International journal of molecular sciences · 2023Article
- HPLC-DAD-MS Characterization, Antioxidant Activity, α-amylase Inhibition, Molecular Docking, and ADMET of Flavonoids from Fenugreek Seeds.Molecules (Basel, Switzerland) · 2023Article
- Computational biophysics approach towards the discovery of multi-kinase blockers for the management of MAPK pathway dysregulation.Molecular diversity · 2023Article
106 more citing papers are in PubMed but not listed here.
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Authors and funding
9 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The recent pandemic associated with SARS-CoV-2, a virus of the Coronaviridae family, has resulted in an unprecedented number of infected people. The highly contagious nature of this virus makes it imperative for us to identify promising inhibitors from pre-existing antiviral drugs. Two druggable targets, namely 3C-like proteinase (3CLpro) and 2'-O-ribose methyltransferase (2'-O-MTase) were selected in this study due to their indispensable nature in the viral life cycle. 3CLpro is a cysteine protease responsible for the proteolysis of replicase polyproteins resulting in the formation of various functional proteins, whereas 2'-O-MTase methylates the ribose 2'-O position of the first and second nucleotide of viral mRNA, which sequesters it from the host immune system. The selected drug target proteins were screened against an in-house library of 123 antiviral drugs. Two promising drug molecules were identified for each protein based on their estimated free energy of binding (ΔG), the orientation of drug molecules in the active site and the interacting residues. The selected protein-drug complexes were then subjected to MD simulation, which consists of various structural parameters to equivalently reflect their physiological state. From the virtual screening results, two drug molecules were selected for each drug target protein [Paritaprevir (ΔG = -9.8 kcal/mol) & Raltegravir (ΔG = -7.8 kcal/mol) for 3CLpro and Dolutegravir (ΔG = -9.4 kcal/mol) and Bictegravir (ΔG = -8.4 kcal/mol) for 2'-OMTase]. After the extensive computational analysis, we proposed that Raltegravir, Paritaprevir, Bictegravir and Dolutegravir are excellent lead candidates for these crucial proteins and they could become potential therapeutic drugs against SARS-CoV-2. Communicated by Ramaswamy H. Sarma.
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