ArticleJournal of biomolecular structure & dynamics2022
Computational insight of dexamethasone against potential targets of SARS-CoV-2.
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 16 papers.
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Who cites it
16 citing papers in PubMed, 33 citations in OpenAlex.
- Research Progress on the Structure and Function, Immune Escape Mechanism, Antiviral Drug Development Methods, and Clinical Use of SARS-CoV-2 MMolecules (Basel, Switzerland) · 2025Review
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- Harnessing PROTAC technology to combat stress hormone receptor activation.Nature communications · 2023Article
- Computational and Preclinical Prediction of the Antimicrobial Properties of an Agent Isolated fromMolecules (Basel, Switzerland) · 2023Article
- Uncovering the dynamic effects of DEX treatment on lung cancer by integrating bioinformatic inference and multiscale modeling of scRNA-seq and proteomics data.Computers in biology and medicine · 2022Article
- Review
- Human viruses lurking in the environment activated by excessive use of COVID-19 prevention supplies.Environment international · 2022Article
- Contriving multi-epitope vaccine ensemble for monkeypox disease using an immunoinformatics approach.Frontiers in immunology · 2022Article
- Inhibition of the main protease of SARS-CoV-2 (MComputational and structural biotechnology journal · 2022Review
- Molecular Docking as a Potential Approach in Repurposing Drugs Against COVID-19: a Systematic Review and Novel Pharmacophore Models.Current pharmacology reports · 2022Review
- Exploring whole proteome to contrive multi-epitope-based vaccine for NeoCoV: An immunoinformtics andFrontiers in immunology · 2022Article
- Nanotechnology-Based Strategies for Effective and Rapid Detection of SARS-CoV-2.Materials (Basel, Switzerland) · 2021Review
- Immunoinformatics design of a novel epitope-based vaccine candidate against dengue virus.Scientific reports · 2021Article
- Evaluation of selected carotenoids of Lycopersicon esculentum variants as therapeutic targets for 'Alzheimer's disease: an in silico approach.BMC molecular and cell biology · 2021Article
- Development of Effective Therapeutic Molecule from Natural Sources against Coronavirus Protease.International journal of molecular sciences · 2021Article
- Efficacy and Safety of New and Emerging Drugs for COVID-19: Favipiravir and Dexamethasone.Current pharmacology reports · 2021Review
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The health sector has been on the race to find a potent therapy for coronavirus disease (COVID)-19, a diseases caused by severe acute respiratory syndrome coronavirus (SARS-CoV)-2. Repurposed anti-viral drugs have played a huge role in combating the virus, and most recently, dexamethasone (Dex) have shown its therapeutic activity in severe cases of COVID-19 patients. The study sought to provide insights on the anti-COVID-19 mechanism of Dex at both atomic and molecular level against SARS-CoV-2 targets. Computational methods were employed to predict the binding affinity of Dex to SARS-CoV-2 using the Schrodinger suite (v2020-2). The target molecules and ligand (Dex) were retrieved from PDB and PubChem, respectively. The selected targets were SARS-CoV-2 main protease (Mpro), and host secreted molecules glucocorticoid receptor, and Interleukin-6 (IL-6). Critical analyses such as Protein and ligand preparation, molecular docking, molecular dynamic (MD) simulations, and absorption, distribution, metabolism, excretion (ADME), and toxicity analyses were performed using the targets and the ligand as inputs. Dex showed stronger affinity to its theoretical (glucocorticoid) receptor with a superior docking score of -14.7 and a good binding energy value of -147.48 kcal/mol; while short hydrogen bond distances were observed in both Mpro and IL-6 when compared to glucocorticoid receptor. Based on these findings, Dex-target complexes were used to perform MD simulations to analyze Dex stability at 50 ns. This study demonstrates that Dex could bind to both the viral and host receptors as a potential drug candidate for COVID-19. To ascertain the biological fitness of this study, other SARS-CoV-2 targets should be explored. Also, the
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.