Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug
<p dir="ltr">Drug discovery was initially attributed to coincidence or experimental research. Historically, the traditional approaches were complex, lengthy, and expensive, entailing costly random screening of synthesized compounds or natural products coupled with in vivo validation...
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| المؤلف الرئيسي: | |
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| مؤلفون آخرون: | , , , , , , |
| منشور في: |
2024
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| الموضوعات: | |
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| _version_ | 1864513509824397312 |
|---|---|
| author | Charbel Al Khoury (13167975) |
| author2 | Sima Tokajian (3559616) Nabil Nemer (9286080) Georges Nemer (295984) Kelven Rahy (19255926) Sergio Thoumi (19255920) Lynn Al Samra (19256344) Aia Sinno (19255921) |
| author2_role | author author author author author author author |
| author_facet | Charbel Al Khoury (13167975) Sima Tokajian (3559616) Nabil Nemer (9286080) Georges Nemer (295984) Kelven Rahy (19255926) Sergio Thoumi (19255920) Lynn Al Samra (19256344) Aia Sinno (19255921) |
| author_role | author |
| dc.creator.none.fl_str_mv | Charbel Al Khoury (13167975) Sima Tokajian (3559616) Nabil Nemer (9286080) Georges Nemer (295984) Kelven Rahy (19255926) Sergio Thoumi (19255920) Lynn Al Samra (19256344) Aia Sinno (19255921) |
| dc.date.none.fl_str_mv | 2024-04-18T09:00:00Z |
| dc.identifier.none.fl_str_mv | 10.3390/metabo14040232 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Computational_Applications_Beauvericin_from_a_Mycotoxin_into_a_Humanized_Drug/26403928 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biological sciences Bioinformatics and computational biology Biomedical and clinical sciences Medical biotechnology Pharmacology and pharmaceutical sciences mycotoxin computer-aided drug discovery natural compounds beauvericin repurposing |
| dc.title.none.fl_str_mv | Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Drug discovery was initially attributed to coincidence or experimental research. Historically, the traditional approaches were complex, lengthy, and expensive, entailing costly random screening of synthesized compounds or natural products coupled with in vivo validation largely depending on the availability of appropriate animal models. Currently, in silico modeling has become a vital tool for drug discovery and repurposing. Molecular docking and dynamic simulations are being used to find the best match between a ligand and a molecule, an approach that could help predict the biomolecular interactions between the drug and the target host. Beauvericin (BEA) is an emerging mycotoxin produced by the entomopathogenic fungus Beauveria bassiana, being originally studied for its potential use as a pesticide. BEA is now considered a molecule of interest for its possible use in diverse biotechnological applications in the pharmaceutical industry and medicine. In this manuscript, we provide an overview of the repurposing of BEA as a potential therapeutic agent for multiple diseases. Furthermore, considerable emphasis is given to the fundamental role of in silico techniques to (i) further investigate the activity spectrum of BEA, a secondary metabolite, and (ii) elucidate its mode of action.</p><h2>Other Information</h2><p dir="ltr">Published in: Metabolites<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/metabo14040232" target="_blank">https://dx.doi.org/10.3390/metabo14040232</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_5e44b2a2de522e7d6acb97968dddf973 |
| identifier_str_mv | 10.3390/metabo14040232 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/26403928 |
| publishDate | 2024 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Computational Applications: Beauvericin from a Mycotoxin into a Humanized DrugCharbel Al Khoury (13167975)Sima Tokajian (3559616)Nabil Nemer (9286080)Georges Nemer (295984)Kelven Rahy (19255926)Sergio Thoumi (19255920)Lynn Al Samra (19256344)Aia Sinno (19255921)Biological sciencesBioinformatics and computational biologyBiomedical and clinical sciencesMedical biotechnologyPharmacology and pharmaceutical sciencesmycotoxincomputer-aided drug discoverynatural compoundsbeauvericinrepurposing<p dir="ltr">Drug discovery was initially attributed to coincidence or experimental research. Historically, the traditional approaches were complex, lengthy, and expensive, entailing costly random screening of synthesized compounds or natural products coupled with in vivo validation largely depending on the availability of appropriate animal models. Currently, in silico modeling has become a vital tool for drug discovery and repurposing. Molecular docking and dynamic simulations are being used to find the best match between a ligand and a molecule, an approach that could help predict the biomolecular interactions between the drug and the target host. Beauvericin (BEA) is an emerging mycotoxin produced by the entomopathogenic fungus Beauveria bassiana, being originally studied for its potential use as a pesticide. BEA is now considered a molecule of interest for its possible use in diverse biotechnological applications in the pharmaceutical industry and medicine. In this manuscript, we provide an overview of the repurposing of BEA as a potential therapeutic agent for multiple diseases. Furthermore, considerable emphasis is given to the fundamental role of in silico techniques to (i) further investigate the activity spectrum of BEA, a secondary metabolite, and (ii) elucidate its mode of action.</p><h2>Other Information</h2><p dir="ltr">Published in: Metabolites<br>License: <a href="https://creativecommons.org/licenses/by/4.0/" target="_blank">https://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.3390/metabo14040232" target="_blank">https://dx.doi.org/10.3390/metabo14040232</a></p>2024-04-18T09:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.3390/metabo14040232https://figshare.com/articles/journal_contribution/Computational_Applications_Beauvericin_from_a_Mycotoxin_into_a_Humanized_Drug/26403928CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/264039282024-04-18T09:00:00Z |
| spellingShingle | Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug Charbel Al Khoury (13167975) Biological sciences Bioinformatics and computational biology Biomedical and clinical sciences Medical biotechnology Pharmacology and pharmaceutical sciences mycotoxin computer-aided drug discovery natural compounds beauvericin repurposing |
| status_str | publishedVersion |
| title | Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug |
| title_full | Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug |
| title_fullStr | Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug |
| title_full_unstemmed | Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug |
| title_short | Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug |
| title_sort | Computational Applications: Beauvericin from a Mycotoxin into a Humanized Drug |
| topic | Biological sciences Bioinformatics and computational biology Biomedical and clinical sciences Medical biotechnology Pharmacology and pharmaceutical sciences mycotoxin computer-aided drug discovery natural compounds beauvericin repurposing |