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(+)-Usnic acid and its salts, inhibitors of SARS-CoV-2, identified by using in silico methods and in vitro assay
DC Field | Value | Language |
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dc.contributor.author | Oh, Eunseok | - |
dc.contributor.author | Wang, Weihong | - |
dc.contributor.author | Park, Kyu-Hyung | - |
dc.contributor.author | Park, Chanyoon | - |
dc.contributor.author | Cho, Youbin | - |
dc.contributor.author | Lee, Jun, I | - |
dc.contributor.author | Kang, Eunmo | - |
dc.contributor.author | Kang, Heonjoong | - |
dc.date.accessioned | 2022-09-30T05:50:40Z | - |
dc.date.available | 2022-09-30T05:50:40Z | - |
dc.date.created | 2022-08-12 | - |
dc.date.created | 2022-08-12 | - |
dc.date.created | 2022-08-12 | - |
dc.date.created | 2022-08-12 | - |
dc.date.created | 2022-08-12 | - |
dc.date.issued | 2022-12 | - |
dc.identifier.citation | Scientific Reports, Vol.12 No.1, p. 13118 | - |
dc.identifier.issn | 2045-2322 | - |
dc.identifier.uri | https://hdl.handle.net/10371/184851 | - |
dc.description.abstract | The pandemic caused by severe acute respiratory Coronavirus-2 (SARS-CoV-2) has been ongoing for over two years, and treatment for COVID-19, other than monoclonal antibodies, is urgently required. Accordingly, we have investigated the inhibitors of SARS-CoV-2 protein targets by high-throughput virtual screening using a marine natural products database. Considering the calculated molecular properties and availability of the compounds, (+)-usnic acid was selected as a suitable hit. In the in vitro antiviral assay of (+)-usnic acid by the immunofluorescence method, IC50 was 7.99 mu M, which is similar to that of remdesivir used as a positive control. The generalized Born and surface area continuum solvation (MM/GBSA) method was performed to find the potent target of (+)-usnic acid, and the Mpro protein showed the most prominent value, -52.05 kcal/mol, among other SARS-CoV-2 protein targets. Thereafter, RMSD and protein-ligand interactions were profiled using molecular dynamics (MD) simulations. Sodium usnate (NaU) improved in vitro assay results with an IC50 of 5.33 mu M and a selectivity index (SI) of 9.38. Additionally, when (+)-usnic acid was assayed against SARS-CoV-2 variants, it showed enhanced efficacy toward beta variants with an IC50 of 2.92 mu M and SI of 11.1. We report the in vitro anti-SARS-CoV-2 efficacy of (+)-usnic acid in this study and propose that it has the potential to be developed as a COVID-19 treatment if its in vivo efficacy has been confirmed. | - |
dc.language | 영어 | - |
dc.publisher | Nature Publishing Group | - |
dc.title | (+)-Usnic acid and its salts, inhibitors of SARS-CoV-2, identified by using in silico methods and in vitro assay | - |
dc.type | Article | - |
dc.identifier.doi | 10.1038/s41598-022-17506-3 | - |
dc.citation.journaltitle | Scientific Reports | - |
dc.identifier.wosid | 000834790800022 | - |
dc.identifier.scopusid | 2-s2.0-85135149577 | - |
dc.citation.number | 1 | - |
dc.citation.startpage | 13118 | - |
dc.citation.volume | 12 | - |
dc.description.isOpenAccess | Y | - |
dc.contributor.affiliatedAuthor | Kang, Heonjoong | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.subject.keywordPlus | USNIC ACID | - |
dc.subject.keywordPlus | CELL ENTRY | - |
dc.subject.keywordPlus | MECHANISMS | - |
dc.subject.keywordPlus | SPIKE | - |
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