ArticleInternational journal of biological macromolecules2022
Exploring the anti-SARS-CoV-2 main protease potential of FDA approved marine drugs using integrated machine learning templates as predictive tools.
Article in International journal of biological macromolecules, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Energy Measures as Biomarkers of SARS-CoV-2 Variants and Receptors.Bioengineering (Basel, Switzerland) · 2026Article
- A comparative study on phytochemical analysis and biological properties of three varieties ofOpen life sciences · 2026Article
- Unveiling Calotropis procera's promising wound healing secrets by QSAR, molecular docking, DFT and ADMET profiling.Scientific reports · 2025Article
- Natural Compounds fromMedicinal chemistry (Shariqah (United Arab Emirates)) · 2025Article
- ExploringACS omega · 2024Article
- Disruption of Irisin Dimerization by FDA-Approved Drugs: A Computational Repurposing Approach for the Potential Treatment of Lipodystrophy Syndromes.International journal of molecular sciences · 2023Article
- In-silico approaches for identification of compounds inhibiting SARS-CoV-2 3CL protease.PloS one · 2023Article
- The combination of multi-approach studies to explore the potential therapeutic mechanisms of imidazole derivatives as an MCF-7 inhibitor in therapeutic strategies.Frontiers in chemistry · 2023Article
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Authors and funding
8 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Since the inception of COVID-19 pandemic in December 2019, socio-economic crisis begins to rise globally and SARS-CoV-2 was responsible for this outbreak. With this outbreak, currently, world is in need of effective and safe eradication of COVID-19. Hence, in this study anti-SAR-Co-2 potential of FDA approved marine drugs (Biological macromolecules) data set is explored computationally using machine learning algorithm of Flare by Cresset Group, Field template, 3D-QSAR and activity Atlas model was generated against FDA approved M-pro SARS-CoV-2 repurposed drugs including Nafamostat, Hydroxyprogesterone caporate, and Camostat mesylate. Data sets were categorized into active and inactive molecules on the basis of their structural and biological resemblance with repurposed COVID-19 drugs. Then these active compounds were docked against the five different M-pro proteins co-crystal structures. Highest LF VS score of Holichondrin B against all main protease co-crystal structures ranked it as lead drug. Finally, this new technique of drug repurposing remained efficient to explore the anti-SARS-CoV-2 potential of FDA approved marine drugs.
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