In Silico Identification of Deep-Sea Fungal Alkaloids as Potential Inhibitors of SARS-CoV-2, Delta and Omicron Spikes Article Swipe
YOU?
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· 2023
· Open Access
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· DOI: https://doi.org/10.2217/fvl-2023-0102
Aim: Virtual screening of deep-sea fungal metabolites against SARS-CoV-2 Delta and Omicron spikes as potential antivirals. Materials & methods: Deep-sea fungal alkaloids (n ≥ 150) were evaluated against SARS-CoV-2, Delta and Omicron spikes, using various in silico approaches, including Admet scores, physiochemical properties, molecular docking (MD) and MD simulation (150 ns). Results: The test alkaloids complied with Admet scores and physiochemical properties within acceptable ranges, and followed Lipinski's rule of five. Of these, Cladosporium sphaerospermum-derived cladosin K (tetramate alkaloid) for SARS-CoV-2, Cystobasidium laryngis-derived saphenol (phenazine alkaloid) for Delta and Chaetomium globosum-derived chaetoglobosin E (quinoline alkaloid) for Omicron were identified as potential spike-inhibitors. Conclusion: Our data therefore, strongly warrants further experimental validations of cladosin K, saphenol and chaetoglobosin E, especially against the Omicron and Delta spikes.
Related Topics
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.2217/fvl-2023-0102
- OA Status
- green
- References
- 44
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4387957448
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4387957448Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.2217/fvl-2023-0102Digital Object Identifier
- Title
-
In Silico Identification of Deep-Sea Fungal Alkaloids as Potential Inhibitors of SARS-CoV-2, Delta and Omicron SpikesWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2023Year of publication
- Publication date
-
2023-10-01Full publication date if available
- Authors
-
Abdullah R. Alanzi, Mohammad Khalid Parvez, Mohammed S. Al‐DosariList of authors in order
- Landing page
-
https://doi.org/10.2217/fvl-2023-0102Publisher landing page
- Open access
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YesWhether a free full text is available
- OA status
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greenOpen access status per OpenAlex
- OA URL
-
https://pmc.ncbi.nlm.nih.gov/articles/PMC10615363/pdf/fvl-2023-0102.pdfDirect OA link when available
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-
In silico, Alkaloid, Chaetomium globosum, Chemistry, Quinoline, Stereochemistry, Lipinski's rule of five, Computational biology, Biology, Botany, Biochemistry, Organic chemistry, GeneTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
- References (count)
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44Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.of | 3, 69, 111 |
| abstract_inverted_index.Our | 103 |
| abstract_inverted_index.The | 52 |
| abstract_inverted_index.and | 10, 30, 46, 59, 65, 88, 115, 122 |
| abstract_inverted_index.for | 79, 86, 95 |
| abstract_inverted_index.the | 120 |
| abstract_inverted_index.≥ | 23 |
| abstract_inverted_index.(150 | 49 |
| abstract_inverted_index.(MD) | 45 |
| abstract_inverted_index.150) | 24 |
| abstract_inverted_index.data | 104 |
| abstract_inverted_index.ns). | 50 |
| abstract_inverted_index.rule | 68 |
| abstract_inverted_index.test | 53 |
| abstract_inverted_index.were | 25, 97 |
| abstract_inverted_index.with | 56 |
| abstract_inverted_index.<i>in | 35 |
| abstract_inverted_index.Admet | 39, 57 |
| abstract_inverted_index.Delta | 9, 29, 87, 123 |
| abstract_inverted_index.five. | 70 |
| abstract_inverted_index.using | 33 |
| abstract_inverted_index.fungal | 5, 20 |
| abstract_inverted_index.scores | 58 |
| abstract_inverted_index.spikes | 12 |
| abstract_inverted_index.these, | 72 |
| abstract_inverted_index.within | 62 |
| abstract_inverted_index.Omicron | 11, 31, 96, 121 |
| abstract_inverted_index.Virtual | 1 |
| abstract_inverted_index.against | 7, 27, 119 |
| abstract_inverted_index.docking | 44 |
| abstract_inverted_index.further | 108 |
| abstract_inverted_index.ranges, | 64 |
| abstract_inverted_index.scores, | 40 |
| abstract_inverted_index.spikes, | 32 |
| abstract_inverted_index.spikes. | 124 |
| abstract_inverted_index.various | 34 |
| abstract_inverted_index.Deep-sea | 19 |
| abstract_inverted_index.cladosin | 75, 112 |
| abstract_inverted_index.complied | 55 |
| abstract_inverted_index.deep-sea | 4 |
| abstract_inverted_index.followed | 66 |
| abstract_inverted_index.saphenol | 83, 114 |
| abstract_inverted_index.strongly | 106 |
| abstract_inverted_index.warrants | 107 |
| abstract_inverted_index.alkaloid) | 78, 85, 94 |
| abstract_inverted_index.alkaloids | 21, 54 |
| abstract_inverted_index.evaluated | 26 |
| abstract_inverted_index.including | 38 |
| abstract_inverted_index.molecular | 43 |
| abstract_inverted_index.potential | 14, 100 |
| abstract_inverted_index.screening | 2 |
| abstract_inverted_index.(phenazine | 84 |
| abstract_inverted_index.(quinoline | 93 |
| abstract_inverted_index.(tetramate | 77 |
| abstract_inverted_index.Lipinski's | 67 |
| abstract_inverted_index.SARS-CoV-2 | 8 |
| abstract_inverted_index.acceptable | 63 |
| abstract_inverted_index.especially | 118 |
| abstract_inverted_index.identified | 98 |
| abstract_inverted_index.properties | 61 |
| abstract_inverted_index.silico</i> | 36 |
| abstract_inverted_index.simulation | 48 |
| abstract_inverted_index.therefore, | 105 |
| abstract_inverted_index.<b>Aim:</b> | 0 |
| abstract_inverted_index.SARS-CoV-2, | 28, 80 |
| abstract_inverted_index.antivirals. | 15 |
| abstract_inverted_index.approaches, | 37 |
| abstract_inverted_index.metabolites | 6 |
| abstract_inverted_index.properties, | 42 |
| abstract_inverted_index.validations | 110 |
| abstract_inverted_index.<b>Materials | 16 |
| abstract_inverted_index.experimental | 109 |
| abstract_inverted_index.methods:</b> | 18 |
| abstract_inverted_index.<i>Chaetomium | 89 |
| abstract_inverted_index.chaetoglobosin | 91, 116 |
| abstract_inverted_index.physiochemical | 41, 60 |
| abstract_inverted_index.<b>Results:</b> | 51 |
| abstract_inverted_index.<i>Cladosporium | 73 |
| abstract_inverted_index.<i>Cystobasidium | 81 |
| abstract_inverted_index.spike-inhibitors. | 101 |
| abstract_inverted_index.<b>Conclusion:</b> | 102 |
| abstract_inverted_index.globosum</i>-derived | 90 |
| abstract_inverted_index.laryngis</i>-derived | 82 |
| abstract_inverted_index.sphaerospermum</i>-derived | 74 |
| cited_by_percentile_year | |
| countries_distinct_count | 1 |
| institutions_distinct_count | 3 |
| sustainable_development_goals[0].id | https://metadata.un.org/sdg/14 |
| sustainable_development_goals[0].score | 0.8899999856948853 |
| sustainable_development_goals[0].display_name | Life below water |
| citation_normalized_percentile.value | 0.24986531 |
| citation_normalized_percentile.is_in_top_1_percent | False |
| citation_normalized_percentile.is_in_top_10_percent | False |