In silico identification of compounds from Nigella sativa seed oil as potential inhibitors of SARS-CoV-2 targets

{ 'indexed': {'date-parts': [[2024, 4, 25]], 'date-time': '2024-04-25T21:51:54Z', 'timestamp': 1714081914155}, 'reference-count': 51, 'publisher': 'Springer Science and Business Media LLC', 'issue': '1', 'license': [ { 'start': { 'date-parts': [[2021, 3, 12]], 'date-time': '2021-03-12T00:00:00Z', 'timestamp': 1615507200000}, 'content-version': 'tdm', 'delay-in-days': 0, 'URL': 'https://creativecommons.org/licenses/by/4.0'}, { 'start': { 'date-parts': [[2021, 3, 12]], 'date-time': '2021-03-12T00:00:00Z', 'timestamp': 1615507200000}, 'content-version': 'vor', 'delay-in-days': 0, 'URL': 'https://creativecommons.org/licenses/by/4.0'}], 'content-domain': {'domain': ['link.springer.com'], 'crossmark-restriction': False}, 'published-print': {'date-parts': [[2021, 12]]}, 'abstract': '<jats:title>Abstract</jats:title><jats:sec>\n' ' <jats:title>Background</jats:title>\n' ' <jats:p>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 <jats:italic>Nigella sativa</jats:italic>\xa0seed ' '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.</jats:p>\n' ' </jats:sec><jats:sec>\n' ' <jats:title>Results</jats:title>\n' ' <jats:p>The binding affinity of caryophyllene oxide was the highest on 3CLpro ' '(− 6.0\xa0kcal/mol), NSP3 (− 6.3\xa0kcal/mol), NSP9 (− 6.3\xa0kcal/mol), and RDRP (− 6.9\xa0' 'kcal/mol) targets, while α-bergamotene gave the best binding affinity on RPIA (5.7\xa0' 'kcal/mol) target. The binding affinity of β-bisabolene on the ACE2 target (− 8.0\xa0kcal/mol) ' 'was almost the same as Remdesivir (− 8.1\xa0kcal/mol). The ADMET properties of these three ' 'phytochemicals showed that they are good drug leads for these SARS-CoV-2 receptors.</jats:p>\n' ' </jats:sec><jats:sec>\n' ' <jats:title>Conclusion</jats:title>\n' ' <jats:p>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.</jats:p>\n' ' </jats:sec>', 'DOI': '10.1186/s42269-021-00517-x', 'type': 'journal-article', 'created': {'date-parts': [[2021, 3, 12]], 'date-time': '2021-03-12T09:06:09Z', 'timestamp': 1615539969000}, 'update-policy': 'http://dx.doi.org/10.1007/springer_crossmark_policy', 'source': 'Crossref', 'is-referenced-by-count': 23, 'title': 'In silico identification of compounds from Nigella sativa seed oil as potential inhibitors of ' 'SARS-CoV-2 targets', 'prefix': '10.1186', 'volume': '45', 'author': [ { 'ORCID': 'http://orcid.org/0000-0002-3038-1970', 'authenticated-orcid': False, 'given': 'Chidi Edbert', 'family': 'Duru', 'sequence': 'first', 'affiliation': []}, {'given': 'Ijeoma Akunna', 'family': 'Duru', 'sequence': 'additional', 'affiliation': []}, { 'given': 'Abayomi Emmanuel', 'family': 'Adegboyega', 'sequence': 'additional', 'affiliation': []}], 'member': '297', 'published-online': {'date-parts': [[2021, 3, 12]]}, 'reference': [ { 'issue': '4', 'key': '517_CR1', 'doi-asserted-by': 'publisher', 'first-page': '256', 'DOI': '10.1111/j.1753-0407.2010.00091.x', 'volume': '2', 'author': 'NE Abdelmeguid', 'year': '2010', 'unstructured': 'Abdelmeguid NE, Fakhoury R, Kamal SM, Al Wafai RJ (2010) Effects of ' 'Nigella sativa and thymoquinone on biochemical and subcellular changes ' 'in pancreatic β-cells of streptozotocin-induced diabetic rats. 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