SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approaches
Since antiquity, еssential oils are considered as a source of bioactive molecules. Some of them have been shown to possess antiviral activities against various virus strains, among them SARS-CoV-2.The aim of this study is the search for compounds, among minor components extracted from different aro...
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| Format: | Article |
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Volgograd State Medical University, Pyatigorsk Medical and Pharmaceutical Institute
2025-07-01
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| Series: | Фармация и фармакология (Пятигорск) |
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| Online Access: | https://www.pharmpharm.ru/jour/article/view/1676 |
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| author | B. Yabrir A. Belhassan T. Lakhlifi G. S. Moran M. Bouachrine L. G. Candia |
| author_facet | B. Yabrir A. Belhassan T. Lakhlifi G. S. Moran M. Bouachrine L. G. Candia |
| author_sort | B. Yabrir |
| collection | DOAJ |
| description | Since antiquity, еssential oils are considered as a source of bioactive molecules. Some of them have been shown to possess antiviral activities against various virus strains, among them SARS-CoV-2.The aim of this study is the search for compounds, among minor components extracted from different aromatic and medicinal plants collected from Algerian pharmacopeia, which may posses possible COVID-19 antiviral activities, by molecular docking in the active site of SARS-CoV-2 main protease.Materials and methods. Thus, in this study 66 compounds which are declared at traces amount by authors in the composition of the essential oils, and selected from 9 Algerian medicinal plants were docked in the active site of SARS-CoV-2 main protease as possible inhibitors of SARS-CoV-2.Results. The obtained result shows that only Cembrene constitutes the structure with the best affinity in the binding site of the enzyme with a Bioavailability Score “ABS” equal to 0.55 which confirm non Lipinski violations. However, the compound is predicted not orally bioavailable, because too lipophilic (lipophilicity: Log Po/w (XLOGP3)=6.04>+5.0) and less polar (polarity: TPSA=0.00Ų<20 Ų), and it is also predicted as not absorbed, not brain penetrant and not subject to active efflux from the CNS or to the gastrointestinal lumen.Conclusion. This result deserves to be more detailed and either confirmed or invalidated with a view to better and rational exploitation. |
| format | Article |
| id | doaj-art-bf563ab13d7b443baa9554997e347322 |
| institution | DOAJ |
| issn | 2307-9266 2413-2241 |
| language | Russian |
| publishDate | 2025-07-01 |
| publisher | Volgograd State Medical University, Pyatigorsk Medical and Pharmaceutical Institute |
| record_format | Article |
| series | Фармация и фармакология (Пятигорск) |
| spelling | doaj-art-bf563ab13d7b443baa9554997e3473222025-08-20T02:55:58ZrusVolgograd State Medical University, Pyatigorsk Medical and Pharmaceutical InstituteФармация и фармакология (Пятигорск)2307-92662413-22412025-07-01131566610.19163/2307-9266-2025-13-1-56-66537SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approachesB. Yabrir0A. Belhassan1T. Lakhlifi2G. S. Moran3M. Bouachrine4L. G. Candia5University Ziane Achour, DjelfaMoulay Ismail University of MeknesMoulay Ismail University of MeknesUniversidad de Concepcion, ConcepcionMoulay Ismail University of MeknesUniversidad Católica de la Santísima Concepción, ConcepciónSince antiquity, еssential oils are considered as a source of bioactive molecules. Some of them have been shown to possess antiviral activities against various virus strains, among them SARS-CoV-2.The aim of this study is the search for compounds, among minor components extracted from different aromatic and medicinal plants collected from Algerian pharmacopeia, which may posses possible COVID-19 antiviral activities, by molecular docking in the active site of SARS-CoV-2 main protease.Materials and methods. Thus, in this study 66 compounds which are declared at traces amount by authors in the composition of the essential oils, and selected from 9 Algerian medicinal plants were docked in the active site of SARS-CoV-2 main protease as possible inhibitors of SARS-CoV-2.Results. The obtained result shows that only Cembrene constitutes the structure with the best affinity in the binding site of the enzyme with a Bioavailability Score “ABS” equal to 0.55 which confirm non Lipinski violations. However, the compound is predicted not orally bioavailable, because too lipophilic (lipophilicity: Log Po/w (XLOGP3)=6.04>+5.0) and less polar (polarity: TPSA=0.00Ų<20 Ų), and it is also predicted as not absorbed, not brain penetrant and not subject to active efflux from the CNS or to the gastrointestinal lumen.Conclusion. This result deserves to be more detailed and either confirmed or invalidated with a view to better and rational exploitation.https://www.pharmpharm.ru/jour/article/view/1676cembrenepharmacokineticcovid-19bioavailability scorealgerian medicinemolecular docking |
| spellingShingle | B. Yabrir A. Belhassan T. Lakhlifi G. S. Moran M. Bouachrine L. G. Candia SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approaches Фармация и фармакология (Пятигорск) cembrene pharmacokinetic covid-19 bioavailability score algerian medicine molecular docking |
| title | SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approaches |
| title_full | SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approaches |
| title_fullStr | SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approaches |
| title_full_unstemmed | SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approaches |
| title_short | SARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approaches |
| title_sort | sars cov 2 main protease inhibitors in trace constituents from algerian herbal medicines using in silico approaches |
| topic | cembrene pharmacokinetic covid-19 bioavailability score algerian medicine molecular docking |
| url | https://www.pharmpharm.ru/jour/article/view/1676 |
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