AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus
<p>Monkeypox virus (MPXV) was confirmed in May 2022 and designated a global health emergency by WHO in July 2022. MPX virions are big, enclosed, brick-shaped, and contain a linear, double-stranded DNA genome as well as enzymes. MPXV particles bind to the host cell membrane via a variety of vir...
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2023
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| _version_ | 1864513528915820544 |
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| author | Chirag N. Patel (4722756) |
| author2 | Raghvendra Mall (581171) Halima Bensmail (10400) |
| author2_role | author author |
| author_facet | Chirag N. Patel (4722756) Raghvendra Mall (581171) Halima Bensmail (10400) |
| author_role | author |
| dc.creator.none.fl_str_mv | Chirag N. Patel (4722756) Raghvendra Mall (581171) Halima Bensmail (10400) |
| dc.date.none.fl_str_mv | 2023-05-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.jiph.2023.03.007 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/AI-driven_drug_repurposing_and_binding_pose_meta_dynamics_identifies_novel_targets_for_monkeypox_virus/25101884 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Biomedical and clinical sciences Clinical sciences Health sciences Public health Monkeypox virus Double-stranded DNA DeepRepurpose Deep learning Molecular docking and binding pose metadynamics |
| dc.title.none.fl_str_mv | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p>Monkeypox virus (MPXV) was confirmed in May 2022 and designated a global health emergency by WHO in July 2022. MPX virions are big, enclosed, brick-shaped, and contain a linear, double-stranded DNA genome as well as enzymes. MPXV particles bind to the host cell membrane via a variety of viral-host protein interactions. As a result, the wrapped structure is a potential therapeutic target. DeepRepurpose, an artificial intelligence-based compound-viral proteins interaction framework, was used via a transfer learning setting to prioritize a set of FDA approved and investigational drugs which can potentially inhibit MPXV viral proteins. To filter and narrow down the lead compounds from curated collections of pharmaceutical compounds, we used a rigorous computational framework that included homology modeling, molecular docking, dynamic simulations, binding free energy calculations, and binding pose metadynamics. We identified Elvitegravir as a potential inhibitor of MPXV virus using our comprehensive pipeline.</p><h2>Other Information</h2> <p> Published in: Journal of Infection and Public Health<br> License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.jiph.2023.03.007" target="_blank">https://dx.doi.org/10.1016/j.jiph.2023.03.007</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_56b8dde17485db5d646258d5545c2764 |
| identifier_str_mv | 10.1016/j.jiph.2023.03.007 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/25101884 |
| publishDate | 2023 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virusChirag N. Patel (4722756)Raghvendra Mall (581171)Halima Bensmail (10400)Biomedical and clinical sciencesClinical sciencesHealth sciencesPublic healthMonkeypox virusDouble-stranded DNADeepRepurposeDeep learningMolecular docking and binding pose metadynamics<p>Monkeypox virus (MPXV) was confirmed in May 2022 and designated a global health emergency by WHO in July 2022. MPX virions are big, enclosed, brick-shaped, and contain a linear, double-stranded DNA genome as well as enzymes. MPXV particles bind to the host cell membrane via a variety of viral-host protein interactions. As a result, the wrapped structure is a potential therapeutic target. DeepRepurpose, an artificial intelligence-based compound-viral proteins interaction framework, was used via a transfer learning setting to prioritize a set of FDA approved and investigational drugs which can potentially inhibit MPXV viral proteins. To filter and narrow down the lead compounds from curated collections of pharmaceutical compounds, we used a rigorous computational framework that included homology modeling, molecular docking, dynamic simulations, binding free energy calculations, and binding pose metadynamics. We identified Elvitegravir as a potential inhibitor of MPXV virus using our comprehensive pipeline.</p><h2>Other Information</h2> <p> Published in: Journal of Infection and Public Health<br> License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.jiph.2023.03.007" target="_blank">https://dx.doi.org/10.1016/j.jiph.2023.03.007</a></p>2023-05-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.jiph.2023.03.007https://figshare.com/articles/journal_contribution/AI-driven_drug_repurposing_and_binding_pose_meta_dynamics_identifies_novel_targets_for_monkeypox_virus/25101884CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/251018842023-05-01T00:00:00Z |
| spellingShingle | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus Chirag N. Patel (4722756) Biomedical and clinical sciences Clinical sciences Health sciences Public health Monkeypox virus Double-stranded DNA DeepRepurpose Deep learning Molecular docking and binding pose metadynamics |
| status_str | publishedVersion |
| title | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus |
| title_full | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus |
| title_fullStr | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus |
| title_full_unstemmed | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus |
| title_short | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus |
| title_sort | AI-driven drug repurposing and binding pose meta dynamics identifies novel targets for monkeypox virus |
| topic | Biomedical and clinical sciences Clinical sciences Health sciences Public health Monkeypox virus Double-stranded DNA DeepRepurpose Deep learning Molecular docking and binding pose metadynamics |