In silico identification of compounds from Nigella sativa seed oil as potential inhibitors of SARS-CoV-2 targets
| Autor: | Abayomi Emmanuel Adegboyega, Ijeoma Akunna Duru, Chidi Edbert Duru |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
β-bisabolene
medicine.medical_treatment Nigella sativa RNA-dependent RNA polymerase 03 medical and health sciences chemistry.chemical_compound 0302 clinical medicine Ribose medicine lcsh:Science 030304 developmental biology General Environmental Science chemistry.chemical_classification 0303 health sciences Natural product Protease biology SARS-CoV-2 biology.organism_classification Nigella Enzyme Binding affinity chemistry Biochemistry Docking (molecular) 030220 oncology & carcinogenesis General Earth and Planetary Sciences lcsh:Q Angiotensin-converting enzyme |
| Zdroj: | Bulletin of the National Research Centre, Vol 45, Iss 1, Pp 1-13 (2021) |
| ISSN: | 2522-8307 |
| Popis: | Background The growing number of cases, severity and fatality of the COVID-19 pandemic, coupled with the fact that no cure has been found has made infected individuals especially in Africa, to resort to the consumption of different natural products to alleviate their condition. One of such plant materials that have been consumed to remedy the severity of this viral infection is the oil of Nigella sativa seed commonly called black seed oil. In this study, we extracted and characterized the oil from this seed using gas chromatography coupled to a mass selective detector to identify the component phytochemicals. Site-directed multiligand docking of the identified compounds was performed on SARS-CoV-2 molecular targets- Replicase polyprotein 1a, RNA binding protein of NSP9, ADP ribose phosphatase of NSP3, 3-chymotrypsin-like protease 3CLpro, and RNA-dependent RNA polymerase RDRP, and ACE2–angiotensin-converting enzyme from the Homo sapiens. Results The binding affinity of caryophyllene oxide was the highest on 3CLpro (− 6.0 kcal/mol), NSP3 (− 6.3 kcal/mol), NSP9 (− 6.3 kcal/mol), and RDRP (− 6.9 kcal/mol) targets, while α-bergamotene gave the best binding affinity on RPIA (5.7 kcal/mol) target. The binding affinity of β-bisabolene on the ACE2 target (− 8.0 kcal/mol) was almost the same as Remdesivir (− 8.1 kcal/mol). The ADMET properties of these three phytochemicals showed that they are good drug leads for these SARS-CoV-2 receptors. Conclusion The findings from this study strongly indicate that the reported recovery from COVID-19 infection claimed by patients who consumed black seed oil could be linked to the presence of caryophyllene oxide, α-bergamotene, and β-bisabolene in this natural product. |
| Databáze: | OpenAIRE |
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