pmedpharmФармация и фармакологияPharmacy & Pharmacology2307-92662413-2241Pyatigorsk Medical and Pharmaceutical Institute - branch of Volgograd State Medical Univer10.19163/2307-9266-2025-13-1-56-66pmedpharm-1676Research ArticleОРИГИНАЛЬНАЯ СТАТЬЯRESEARCH ARTICLEОпределение ингибиторов основной протеазы SARS-CoV-2 в следовых количествах компонентов алжирских растительных лекарственных средств с использованием методов in silicoSARS-CoV-2 Main Protease inhibitors in trace constituents from Algerian herbal medicines using in silico approacheshttps://orcid.org/0000-0003-3538-8925ЯбрирБ.YabrirB.

доктор биологических наук, профессор, Зиана Ачур Университет Джельфы, Алжир

Алжир, 17000, BP:3117 Djelfa, Cité 05 Juillet Route Moudjbara.

Doctor of Sciences (Biology), Professor, Ziane Achour University of Djelfa, Algeria. 

Cité 05 Juillet Route Moudjbara, BP:3117 Djelfa, 17000, Algeria.

byabrir@yahoo.frhttps://orcid.org/0000-0002-4447-7308БелхассанА.BelhassanA.

доктор, факультет естественных наук,Университет Мулая Исмаила в Мекнес, Марокко. 

Марокко, BP:298 Мекнес, Марджана, 2.

Doctor, Faculty of Sciences, Moulay Ismail University of Meknes, Morocco. 

2 Marjane, BP:298 Meknes, Morocco.

assiabelhassan2013@gmail.comhttps://orcid.org/0000-0001-6707-9057ЛакхлифиТ.LakhlifiT.

профессор, лаборатория молекулярной химии и природных веществ факультета естественных наук, Университет Мулая Исмаила в Мекнес, Марокко. 

Марокко, BP:298 Мекнес, Марджана, 2.

Full Professor, Laboratory of Molecular Chemistry and Natural Substances, Faculty of Sciences, Moulay Ismail University of Meknes, Morocco. 

2 Marjane, BP:298 Meknes, Morocco.

tahar.lakhlifi@yahoo.frhttps://orcid.org/0000-0002-5054-989XМоранГ. С.MoranG. S.

профессор химии и методологии естественных наук, химический факультет, Университет Консепсьона, Консепсьон, Чили. 

4070409, Чили, Консепсьон, Edmundo Larenas, 219

Professor of Chemistry and Science Methodology, Facultad de Ciencias Quimicas. Investigador Extramural, Universidad de Concepcion, Concepcion, Chile. 

219 Edmundo Larenas, Concepción, Bío Bío, Chile, 4070409

gsalgado41@gmail.comhttps://orcid.org/0000-0002-8901-047XБуахринM.BouachrineM.

профессор, лаборатория молекулярной химии и природных веществ, факультет естественных наук, Университет Мулая Исмаила в Мекнес, Марокко. 

Марокко, BP:298 Мекнес, Марджана, 2

Full Professor, Laboratory of Molecular Chemistry and Natural Substances, Faculty of Sciences, Moulay Ismail University of Meknes, Morocco. 

2 Marjane, BP:298 Meknes, Morocco.

bouachrine@gmail.comhttps://orcid.org/0000-0002-1061-2962КандияЛ. Г.CandiaL. G.

доктор химических наук, кафедра химии окружающей среды, факультет естественных наук, Католический университет Святейшего Зачатия, Консепсьон, Чили. 

Чили, Консепсьон, пр-кт Alonso de Ribera, 2850

Doctor of Science, Major in Chemistry, Departamento de Química Ambiental, Facultad de Ciencias, Universidad Católica de la Santísima Concepción, Concepción, Chile. 

2850 Alonso de Ribera Ave., Concepción, Chile.

loregerli@ucsc.clЗиана Ачур Университет ДжельфыАлжирUniversity Ziane Achour, DjelfaAlgeriaУниверситет Мулая Исмаила в МекнесМароккоMoulay Ismail University of MeknesMoroccoУниверситет КонсепсьонаЧилиUniversidad de Concepcion, ConcepcionChileКатолический университет Святейшего ЗачатияЧилиUniversidad Católica de la Santísima Concepción, ConcepciónChile2025110720251315666Copyright © Ябрир Б., Белхассан А., Лакхлифи Т., Моран Г.С., Буахрин M., Кандия Л.Г., 20252025Ябрир Б., Белхассан А., Лакхлифи Т., Моран Г.С., Буахрин M., Кандия Л.Г.Yabrir B., Belhassan A., Lakhlifi T., Moran G.S., Bouachrine M., Candia L.G.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.pharmpharm.ru/jour/article/view/1676

С древних времен эфирные масла считались источником биологически активных соединений. Было доказано, что некоторые из них обладают противовирусной активностью в отношении различных штаммов вирусов, в том числе SARS-CoV-2.

Целью данного исследования стал поиск соединений среди второстепенных компонентов, выделенных из различных ароматических и лекарственных растений, которые могут обладать возможной противовирусной активностью против COVID-19 путем молекулярного докинга в активном центре основной протеазы SARS-CoV-2.

Материалы и методы

Материалы и методы. Авторами исследованы 66 соединений, содержащихся в следовых количествах в составе эфирных масел. Соединения получены из 9 лекарственных растений, произрастающих на территории Алжира. Исследуемые соединения были включены в активный центр основной протеазы SARS-CoV-2 в качестве возможных ингибиторов SARS-CoV-2.

Результаты

Результаты. Полученные результаты показывают, что только чембрен представляет собой структуру с наилучшей аффинностью в сайте связывания фермента с показателем биодоступности, равным 0,55, что подтверждает отсутствие нарушений правила Липински. Однако прогнозируется, что соединение не будет обладать биодоступностью при пероральном приёме, в связи с избыточной липофильностью (липофильность: Log Po/w (XLOGP3)=6,04>+5,0) и низкой полярностью (полярность: TPSA=0.00Ų<20 Ų). Также следует отметить, что чембрен не всасывается, не проникает в мозг и не подвергается активному оттоку из ЦНС или в просвет ЖКТ.

Заключение

Заключение. Представленные результаты заслуживают более подробного описания, подтверждения, либо аннулирования с целью более эффективного и рационального использования.

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

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

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

Conclusion. This result deserves to be more detailed and either confirmed or invalidated with a view to better and rational exploitation.

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The authors declare that there are no conflicts of interest present.