Phytoconstituents of Artemisia Annua as potential inhibitors of SARS CoV2 main protease: an in silico study

{ 'indexed': {'date-parts': [[2024, 5, 16]], 'date-time': '2024-05-16T00:37:56Z', 'timestamp': 1715819876956}, 'reference-count': 52, 'publisher': 'Springer Science and Business Media LLC', 'issue': '1', 'license': [ { 'start': { 'date-parts': [[2024, 5, 15]], 'date-time': '2024-05-15T00:00:00Z', 'timestamp': 1715731200000}, 'content-version': 'tdm', 'delay-in-days': 0, 'URL': 'https://creativecommons.org/licenses/by/4.0'}, { 'start': { 'date-parts': [[2024, 5, 15]], 'date-time': '2024-05-15T00:00:00Z', 'timestamp': 1715731200000}, 'content-version': 'vor', 'delay-in-days': 0, 'URL': 'https://creativecommons.org/licenses/by/4.0'}], 'content-domain': {'domain': ['link.springer.com'], 'crossmark-restriction': False}, 'abstract': '<jats:title>Abstract</jats:title><jats:sec>\n' ' <jats:title>Background</jats:title>\n' ' <jats:p>In November 2019, the world faced a pandemic called SARS-CoV-2, which ' 'became a major threat to humans and continues to be. To overcome this, many plants were ' 'explored to find a cure.</jats:p>\n' ' </jats:sec><jats:sec>\n' ' <jats:title>Methods</jats:title>\n' ' <jats:p>Therefore, this research was planned to screen out the active ' 'constituents from <jats:italic>Artemisia annua</jats:italic> that can work against the viral ' 'main protease Mpro as this non-structural protein is responsible for the cleavage of ' 'replicating enzymes of the virus. Twenty-five biocompounds belonging to different classes ' 'namely alpha-pinene, beta-pinene, carvone, myrtenol, quinic acid, caffeic acid, quercetin, ' 'rutin, apigenin, chrysoplenetin, arteannunin b, artemisinin, scopoletin, scoparone, ' 'artemisinic acid, deoxyartemisnin, artemetin, casticin, sitogluside, beta-sitosterol, ' 'dihydroartemisinin, scopolin, artemether, artemotil, artesunate were selected. Virtual ' 'screening of these ligands was carried out against drug target Mpro by CB dock.</jats:p>\n' ' </jats:sec><jats:sec>\n' ' <jats:title>Results</jats:title>\n' ' <jats:p>Quercetin, rutin, casticin, chrysoplenetin, apigenin, artemetin, ' 'artesunate, sopolin and sito-gluside were found as hit compounds. Further, ADMET screening ' 'was conducted which represented Chrysoplenetin as a lead compound. Azithromycin was used as a ' 'standard drug. The interactions were studied by PyMol and visualized in LigPlot. Furthermore, ' 'the RMSD graph shows fluctuations at various points at the start of simulation in Top1 ' '(Azithromycin) complex system due to structural changes in the helix-coil-helix and ' 'beta-turn-beta changes at specific points resulting in increased RMSD with a time frame of ' '50\xa0ns. But this change remains stable after the extension of simulation time intervals ' 'till 100\xa0ns. On other side, the Top2 complex system remains highly stable throughout the ' 'time scale. No such structural dynamics were observed bu the ligand attached to the active ' 'site residues binds strongly.</jats:p>\n' ' </jats:sec><jats:sec>\n' ' <jats:title>Conclusion</jats:title>\n' ' <jats:p>This study facilitates researchers to develop and discover more ' 'effective and specific therapeutic agents against SARS-CoV-2 and other viral infections. ' 'Finally, chrysoplenetin was identified as a more potent drug candidate to act against the ' 'viral main protease, which in the future can be helpful.</jats:p>\n' ' </jats:sec>', 'DOI': '10.1186/s12879-024-09387-w', 'type': 'journal-article', 'created': {'date-parts': [[2024, 5, 15]], 'date-time': '2024-05-15T10:02:12Z', 'timestamp': 1715767332000}, 'update-policy': 'http://dx.doi.org/10.1007/springer_crossmark_policy', 'source': 'Crossref', 'is-referenced-by-count': 0, 'title': 'Phytoconstituents of Artemisia Annua as potential inhibitors of SARS CoV2 main protease: an in ' 'silico study', 'prefix': '10.1186', 'volume': '24', 'author': [ {'given': 'Eraj', 'family': 'Irfan', 'sequence': 'first', 'affiliation': []}, {'given': 'Erum', 'family': 'Dilshad', 'sequence': 'additional', 'affiliation': []}, {'given': 'Faisal', 'family': 'Ahmad', 'sequence': 'additional', 'affiliation': []}, {'given': 'Fahad Nasser', 'family': 'Almajhdi', 'sequence': 'additional', 'affiliation': []}, {'given': 'Tajamul', 'family': 'Hussain', 'sequence': 'additional', 'affiliation': []}, {'given': 'Gholamreza', 'family': 'Abdi', 'sequence': 'additional', 'affiliation': []}, {'given': 'Yasir', 'family': 'Waheed', 'sequence': 'additional', 'affiliation': []}], 'member': '297', 'published-online': {'date-parts': [[2024, 5, 15]]}, 'reference': [ { 'key': '9387_CR1', 'doi-asserted-by': 'publisher', 'first-page': '470', 'DOI': '10.1016/S0140-6736(20)30185-9', 'volume': '395', 'author': 'C Wang', 'year': '2020', 'unstructured': 'Wang C, Horby PW, Hayden FG, Gao GF. 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' '2013;13:1273–89.', 'journal-title': 'Curr Top Med Chem'}], 'container-title': 'BMC Infectious Diseases', 'original-title': [], 'language': 'en', 'link': [ { 'URL': 'https://link.springer.com/content/pdf/10.1186/s12879-024-09387-w.pdf', 'content-type': 'application/pdf', 'content-version': 'vor', 'intended-application': 'text-mining'}, { 'URL': 'https://link.springer.com/article/10.1186/s12879-024-09387-w/fulltext.html', 'content-type': 'text/html', 'content-version': 'vor', 'intended-application': 'text-mining'}, { 'URL': 'https://link.springer.com/content/pdf/10.1186/s12879-024-09387-w.pdf', 'content-type': 'application/pdf', 'content-version': 'vor', 'intended-application': 'similarity-checking'}], 'deposited': { 'date-parts': [[2024, 5, 15]], 'date-time': '2024-05-15T11:03:32Z', 'timestamp': 1715771012000}, 'score': 1, 'resource': { 'primary': { 'URL': 'https://bmcinfectdis.biomedcentral.com/articles/10.1186/s12879-024-09387-w'}}, 'subtitle': [], 'short-title': [], 'issued': {'date-parts': [[2024, 5, 15]]}, 'references-count': 52, 'journal-issue': {'issue': '1', 'published-online': {'date-parts': [[2024, 12]]}}, 'alternative-id': ['9387'], 'URL': 'http://dx.doi.org/10.1186/s12879-024-09387-w', 'relation': {}, 'ISSN': ['1471-2334'], 'subject': [], 'container-title-short': 'BMC Infect Dis', 'published': {'date-parts': [[2024, 5, 15]]}, 'assertion': [ { 'value': '14 February 2024', 'order': 1, 'name': 'received', 'label': 'Received', 'group': {'name': 'ArticleHistory', 'label': 'Article History'}}, { 'value': '8 May 2024', 'order': 2, 'name': 'accepted', 'label': 'Accepted', 'group': {'name': 'ArticleHistory', 'label': 'Article History'}}, { 'value': '15 May 2024', 'order': 3, 'name': 'first_online', 'label': 'First Online', 'group': {'name': 'ArticleHistory', 'label': 'Article History'}}, {'order': 1, 'name': 'Ethics', 'group': {'name': 'EthicsHeading', 'label': 'Declarations'}}, { 'value': 'It’s a computational work, ethical approval not required.', 'order': 2, 'name': 'Ethics', 'group': {'name': 'EthicsHeading', 'label': 'Ethics approval and consent to participate'}}, { 'value': 'Not applicable.', 'order': 3, 'name': 'Ethics', 'group': {'name': 'EthicsHeading', 'label': 'Consent for publication'}}, { 'value': 'The authors declare no competing interests.', 'order': 4, 'name': 'Ethics', 'group': {'name': 'EthicsHeading', 'label': 'Competing interests'}}], 'article-number': '495'}