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In silico identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes
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 sco...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Future Medicine Ltd
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10615363/ https://www.ncbi.nlm.nih.gov/pubmed/37908844 http://dx.doi.org/10.2217/fvl-2023-0102 |
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author | Alanzi, Abdullah R Parvez, Mohammad K Al-Dosari, Mohammed S |
author_facet | Alanzi, Abdullah R Parvez, Mohammad K Al-Dosari, Mohammed S |
author_sort | Alanzi, Abdullah R |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-10615363 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Future Medicine Ltd |
record_format | MEDLINE/PubMed |
spelling | pubmed-106153632023-10-31 In silico identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes Alanzi, Abdullah R Parvez, Mohammad K Al-Dosari, Mohammed S Future Virol Short Communication 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. Future Medicine Ltd 2023-10-26 2023-10 /pmc/articles/PMC10615363/ /pubmed/37908844 http://dx.doi.org/10.2217/fvl-2023-0102 Text en © 2023 Future Medicine Ltd https://creativecommons.org/licenses/by/4.0/This work is licensed under the Creative Commons Attribution 4.0 License (https://creativecommons.org/licenses/by/4.0/) |
spellingShingle | Short Communication Alanzi, Abdullah R Parvez, Mohammad K Al-Dosari, Mohammed S In silico identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes |
title | In silico identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes |
title_full | In silico identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes |
title_fullStr | In silico identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes |
title_full_unstemmed | In silico identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes |
title_short | In silico identification of deep-sea fungal alkaloids as potential inhibitors of SARS-CoV-2, Delta and Omicron spikes |
title_sort | in silico identification of deep-sea fungal alkaloids as potential inhibitors of sars-cov-2, delta and omicron spikes |
topic | Short Communication |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10615363/ https://www.ncbi.nlm.nih.gov/pubmed/37908844 http://dx.doi.org/10.2217/fvl-2023-0102 |
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