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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...

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Autores principales: Alanzi, Abdullah R, Parvez, Mohammad K, Al-Dosari, Mohammed S
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Future Medicine Ltd 2023
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.
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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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