Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations
Abstract The Covid-19 pandemic, caused by SARS-CoV-2, was responsible for millions of deaths worldwide. The main protease (Mpro) of SARS-CoV-2 is considered one of the important drug targets for the treatment of Covid-19. Recent studies have shown that anisotine should be a potent Mpro inhibitor. In...
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Universidade de São Paulo
2025-01-01
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| Series: | Brazilian Journal of Pharmaceutical Sciences |
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| Online Access: | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502025000100326&lng=en&tlng=en |
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| _version_ | 1832592496456105984 |
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| author | Izabella Rodrigues Fonseca da Silva Luís Felipe Guerreiro Martins Julliane Yoneda |
| author_facet | Izabella Rodrigues Fonseca da Silva Luís Felipe Guerreiro Martins Julliane Yoneda |
| author_sort | Izabella Rodrigues Fonseca da Silva |
| collection | DOAJ |
| description | Abstract The Covid-19 pandemic, caused by SARS-CoV-2, was responsible for millions of deaths worldwide. The main protease (Mpro) of SARS-CoV-2 is considered one of the important drug targets for the treatment of Covid-19. Recent studies have shown that anisotine should be a potent Mpro inhibitor. In the present work, four oxoquinoline derivatives are proposed as candidates for Mpro inhibitors. The main functional group of these derivatives shows similarity to anisotine, and they are active against the HSV-1, as well as the latter. Molecular docking studies evaluated whether these compounds could be active against Mpro of SARS-CoV-2. Structural modifications were proposed on the oxoquinoline derivative which formed a more stable complex with Mpro and this proposal formed an even more stable complex besides exhibiting improvements in the toxicological profile. Molecular dynamics simulations indicated that derivatives proposed promote greater stabilization by complexing with Mpro than anisotine. |
| format | Article |
| id | doaj-art-593ec9609d5a4afebe94f5ede097369f |
| institution | Kabale University |
| issn | 2175-9790 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Universidade de São Paulo |
| record_format | Article |
| series | Brazilian Journal of Pharmaceutical Sciences |
| spelling | doaj-art-593ec9609d5a4afebe94f5ede097369f2025-01-21T07:41:27ZengUniversidade de São PauloBrazilian Journal of Pharmaceutical Sciences2175-97902025-01-016110.1590/s2175-97902025e24409Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulationsIzabella Rodrigues Fonseca da SilvaLuís Felipe Guerreiro MartinsJulliane Yonedahttps://orcid.org/0000-0001-7978-8686Abstract The Covid-19 pandemic, caused by SARS-CoV-2, was responsible for millions of deaths worldwide. The main protease (Mpro) of SARS-CoV-2 is considered one of the important drug targets for the treatment of Covid-19. Recent studies have shown that anisotine should be a potent Mpro inhibitor. In the present work, four oxoquinoline derivatives are proposed as candidates for Mpro inhibitors. The main functional group of these derivatives shows similarity to anisotine, and they are active against the HSV-1, as well as the latter. Molecular docking studies evaluated whether these compounds could be active against Mpro of SARS-CoV-2. Structural modifications were proposed on the oxoquinoline derivative which formed a more stable complex with Mpro and this proposal formed an even more stable complex besides exhibiting improvements in the toxicological profile. Molecular dynamics simulations indicated that derivatives proposed promote greater stabilization by complexing with Mpro than anisotine.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502025000100326&lng=en&tlng=enSARS-CoV-2Covid-19MproOxoquinoline derivativesMolecular dockingMolecular dynamics |
| spellingShingle | Izabella Rodrigues Fonseca da Silva Luís Felipe Guerreiro Martins Julliane Yoneda Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations Brazilian Journal of Pharmaceutical Sciences SARS-CoV-2 Covid-19 Mpro Oxoquinoline derivatives Molecular docking Molecular dynamics |
| title | Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations |
| title_full | Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations |
| title_fullStr | Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations |
| title_full_unstemmed | Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations |
| title_short | Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations |
| title_sort | proposing a new anti covid 19 agent by using molecular docking and dynamics simulations |
| topic | SARS-CoV-2 Covid-19 Mpro Oxoquinoline derivatives Molecular docking Molecular dynamics |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502025000100326&lng=en&tlng=en |
| work_keys_str_mv | AT izabellarodriguesfonsecadasilva proposinganewanticovid19agentbyusingmoleculardockinganddynamicssimulations AT luisfelipeguerreiromartins proposinganewanticovid19agentbyusingmoleculardockinganddynamicssimulations AT jullianeyoneda proposinganewanticovid19agentbyusingmoleculardockinganddynamicssimulations |