Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies
As new drug development is a long process, reuse of bioactives may be the answer to new epidemics; thus, screening existing bioactive compounds against a new SARS-CoV-2 infection is an important task. With this in mind, we have systematically screened potential odorant molecules in the treatment of...
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| Format: | Article |
| Language: | English |
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Serbian Chemical Society
2024-01-01
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| Series: | Journal of the Serbian Chemical Society |
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| Online Access: | https://doiserbia.nb.rs/img/doi/0352-5139/2024/0352-51392400012B.pdf |
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| author | Belhassan Assia Salgado Guillermo Mendoza-Huizar Luis Humberto Zaki Hanane Chtita Samir Lakhlifi Tahar Bouachrine Mohammed Gerli Candia Lorena Cardona Wilson |
| author_facet | Belhassan Assia Salgado Guillermo Mendoza-Huizar Luis Humberto Zaki Hanane Chtita Samir Lakhlifi Tahar Bouachrine Mohammed Gerli Candia Lorena Cardona Wilson |
| author_sort | Belhassan Assia |
| collection | DOAJ |
| description | As new drug development is a long process, reuse of bioactives may be the answer to new epidemics; thus, screening existing bioactive compounds against a new SARS-CoV-2 infection is an important task. With this in mind, we have systematically screened potential odorant molecules in the treatment of this infection based on the affinity of the selected odorant compounds on the studied enzyme and the sequence identity of their target proteins (olfactory receptors) to the same enzyme (the main protease of SARS-CoV-2). A total of 12 musk odorant compounds were subjected to a molecular docking and molecular dynamics study to predict their impact against the main protease of SARS-CoV-2. In this study, we have identified two musk-scented compounds (androstenol and vulcanolide) that have good binding energy at the major protease binding site of SARS-CoV-2. However, the RMSD values recorded during dynamic simulation show that vulcanolide exhibits high stability of the protein–ligand complex compared to androstenol. The perspectives of this work are as follows: in vitro, in vivo and clinical trials to verify the computational findings. |
| format | Article |
| id | doaj-art-6134b9f25ebc4e568c36885391bbc506 |
| institution | Kabale University |
| issn | 0352-5139 1820-7421 |
| language | English |
| publishDate | 2024-01-01 |
| publisher | Serbian Chemical Society |
| record_format | Article |
| series | Journal of the Serbian Chemical Society |
| spelling | doaj-art-6134b9f25ebc4e568c36885391bbc5062025-01-30T06:45:49ZengSerbian Chemical SocietyJournal of the Serbian Chemical Society0352-51391820-74212024-01-0189111447146010.2298/JSC231125012B0352-51392400012BIdentification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studiesBelhassan Assia0https://orcid.org/0000-0002-4447-7308Salgado Guillermo1Mendoza-Huizar Luis Humberto2https://orcid.org/0000-0003-2373-4624Zaki Hanane3Chtita Samir4https://orcid.org/0000-0003-2344-5101Lakhlifi Tahar5Bouachrine Mohammed6Gerli Candia Lorena7Cardona Wilson8https://orcid.org/0000-0003-2160-2791Molecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, MoroccoFacultad de Ciencias Químicas. Investigador Extramural, Universidad de Concepción, Concepción, ChileAutonomous University of Hidalgo State, Academic Area of Chemistry, Mineral de la Reforma, Hidalgo, MéxicoEST Khenifra, Sultan Moulay Sliman University, Benimellal, MoroccoLaboratory of Analytical and Molecular Chemistry, Department of Chemistry, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca, Casablanca, MoroccoMolecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, MoroccoMolecular Chemistry and Natural Substances Laboratory, Faculty of Science, Moulay Ismail University of Meknes, Morocco + EST Khenifra, Sultan Moulay Sliman University, Benimellal, MoroccoDepartamento de Química Ambiental, Facultad de Ciencias, Universidad Católica de la Santísima Concepción, Concepción, ChileFacultad de Ciencias Exactas, Departamento de Química, Universidad Andrés Bello, Concepción, ChileAs new drug development is a long process, reuse of bioactives may be the answer to new epidemics; thus, screening existing bioactive compounds against a new SARS-CoV-2 infection is an important task. With this in mind, we have systematically screened potential odorant molecules in the treatment of this infection based on the affinity of the selected odorant compounds on the studied enzyme and the sequence identity of their target proteins (olfactory receptors) to the same enzyme (the main protease of SARS-CoV-2). A total of 12 musk odorant compounds were subjected to a molecular docking and molecular dynamics study to predict their impact against the main protease of SARS-CoV-2. In this study, we have identified two musk-scented compounds (androstenol and vulcanolide) that have good binding energy at the major protease binding site of SARS-CoV-2. However, the RMSD values recorded during dynamic simulation show that vulcanolide exhibits high stability of the protein–ligand complex compared to androstenol. The perspectives of this work are as follows: in vitro, in vivo and clinical trials to verify the computational findings.https://doiserbia.nb.rs/img/doi/0352-5139/2024/0352-51392400012B.pdfcoronavirusmusk-smelling compoundsolfactory receptorsmolecular dockingmolecular dynamic |
| spellingShingle | Belhassan Assia Salgado Guillermo Mendoza-Huizar Luis Humberto Zaki Hanane Chtita Samir Lakhlifi Tahar Bouachrine Mohammed Gerli Candia Lorena Cardona Wilson Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies Journal of the Serbian Chemical Society coronavirus musk-smelling compounds olfactory receptors molecular docking molecular dynamic |
| title | Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies |
| title_full | Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies |
| title_fullStr | Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies |
| title_full_unstemmed | Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies |
| title_short | Identification of musk compounds as inhibitors of the main SARS-CoV-2 protease by molecular docking and molecular dynamics studies |
| title_sort | identification of musk compounds as inhibitors of the main sars cov 2 protease by molecular docking and molecular dynamics studies |
| topic | coronavirus musk-smelling compounds olfactory receptors molecular docking molecular dynamic |
| url | https://doiserbia.nb.rs/img/doi/0352-5139/2024/0352-51392400012B.pdf |
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