Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay
In regard to the actual public health global emergency and, based on the state of the art about the ways to inhibit the SARS-CoV-2 treating the COVID19, a family of 1,5-disubstituted tetrazole-1,2,3-triazoles, previously synthesized, have been evaluated through in silico assays against the main prot...
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| Format: | Article |
| Language: | English |
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PeerJ Inc.
2020-06-01
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| Series: | PeerJ Physical Chemistry |
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| Online Access: | https://peerj.com/articles/pchem-10.pdf |
| _version_ | 1818174948326244352 |
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| author | Carlos J. Cortés-García Luis Chacón-García Jorge Emmanuel Mejía-Benavides Erik Díaz-Cervantes |
| author_facet | Carlos J. Cortés-García Luis Chacón-García Jorge Emmanuel Mejía-Benavides Erik Díaz-Cervantes |
| author_sort | Carlos J. Cortés-García |
| collection | DOAJ |
| description | In regard to the actual public health global emergency and, based on the state of the art about the ways to inhibit the SARS-CoV-2 treating the COVID19, a family of 1,5-disubstituted tetrazole-1,2,3-triazoles, previously synthesized, have been evaluated through in silico assays against the main protease of the mentioned virus (CoV-2-MPro). The results show that three of these compounds present a more favorable interaction with the selected target than the co-crystallized molecule, which is a peptide-like derivative. It was also found that also hydrophobic interactions play a key role in the ligand-target molecular couplings, due to the higher hydrophobic surfaces into the active site. Finally, a pharmacophore model has been proposed based on the results below, and a family of 1,5-DT derivatives has been designed and tested with the same methods employed in this work. It was concluded that the compound with the isatin as a substituent (P8) present the higher ligand-target interaction, which makes this a strong drug candidate against COVID19, due can inhibit the CoV-2-MPro protein. |
| first_indexed | 2024-12-11T19:52:30Z |
| format | Article |
| id | doaj.art-2f6077e05b344fe28361e8e0ee153ad7 |
| institution | Directory Open Access Journal |
| issn | 2689-7733 |
| language | English |
| last_indexed | 2024-12-11T19:52:30Z |
| publishDate | 2020-06-01 |
| publisher | PeerJ Inc. |
| record_format | Article |
| series | PeerJ Physical Chemistry |
| spelling | doaj.art-2f6077e05b344fe28361e8e0ee153ad72022-12-22T00:52:44ZengPeerJ Inc.PeerJ Physical Chemistry2689-77332020-06-012e1010.7717/peerj-pchem.10Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assayCarlos J. Cortés-García0Luis Chacón-García1Jorge Emmanuel Mejía-Benavides2Erik Díaz-Cervantes3Laboratorio de Diseño Molecular, Instituto de Investigaciones Químico-Biológicas, Universidad Michoacana de San Nicolás de Hidalgo, Morelia, Michoacán, MéxicoLaboratorio de Diseño Molecular, Instituto de Investigaciones Químico-Biológicas, Universidad Michoacana de San Nicolás de Hidalgo, Morelia, Michoacán, MéxicoDepartamento de Enfermería y Obstetricia, Centro Interdisciplinario del Noreste (CINUG), Universidad de Guanajuato, Tierra Blanca, Guanajuato, MéxicoDepartamento de Alimentos, Centro Interdisciplinario del Noreste (CINUG), Universidad de Guanajuato, Tierra Blanca, Guanajuato, MéxicoIn regard to the actual public health global emergency and, based on the state of the art about the ways to inhibit the SARS-CoV-2 treating the COVID19, a family of 1,5-disubstituted tetrazole-1,2,3-triazoles, previously synthesized, have been evaluated through in silico assays against the main protease of the mentioned virus (CoV-2-MPro). The results show that three of these compounds present a more favorable interaction with the selected target than the co-crystallized molecule, which is a peptide-like derivative. It was also found that also hydrophobic interactions play a key role in the ligand-target molecular couplings, due to the higher hydrophobic surfaces into the active site. Finally, a pharmacophore model has been proposed based on the results below, and a family of 1,5-DT derivatives has been designed and tested with the same methods employed in this work. It was concluded that the compound with the isatin as a substituent (P8) present the higher ligand-target interaction, which makes this a strong drug candidate against COVID19, due can inhibit the CoV-2-MPro protein.https://peerj.com/articles/pchem-10.pdfSARS-CoV-2COVID191,5-disubstituted-tetrazole-1,2,3-triazolesCoV-2-MProDocking-assaysPharmacophore-model |
| spellingShingle | Carlos J. Cortés-García Luis Chacón-García Jorge Emmanuel Mejía-Benavides Erik Díaz-Cervantes Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay PeerJ Physical Chemistry SARS-CoV-2 COVID19 1,5-disubstituted-tetrazole-1,2,3-triazoles CoV-2-MPro Docking-assays Pharmacophore-model |
| title | Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay |
| title_full | Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay |
| title_fullStr | Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay |
| title_full_unstemmed | Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay |
| title_short | Tackling the SARS-CoV-2 main protease using hybrid derivatives of 1,5-disubstituted tetrazole-1,2,3-triazoles: an in silico assay |
| title_sort | tackling the sars cov 2 main protease using hybrid derivatives of 1 5 disubstituted tetrazole 1 2 3 triazoles an in silico assay |
| topic | SARS-CoV-2 COVID19 1,5-disubstituted-tetrazole-1,2,3-triazoles CoV-2-MPro Docking-assays Pharmacophore-model |
| url | https://peerj.com/articles/pchem-10.pdf |
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