Evaluation of therapeutic potentials of some bioactive compounds in selected African plants targeting main protease (Mpro) in SARS-CoV-2: a molecular docking study

{ 'indexed': { 'date-parts': [[2023, 12, 13]], 'date-time': '2023-12-13T00:50:40Z', 'timestamp': 1702428640133}, 'reference-count': 57, 'publisher': 'Springer Science and Business Media LLC', 'issue': '1', 'license': [ { 'start': { 'date-parts': [[2023, 12, 11]], 'date-time': '2023-12-11T00:00:00Z', 'timestamp': 1702252800000}, 'content-version': 'tdm', 'delay-in-days': 0, 'URL': 'https://creativecommons.org/licenses/by/4.0'}, { 'start': { 'date-parts': [[2023, 12, 11]], 'date-time': '2023-12-11T00:00:00Z', 'timestamp': 1702252800000}, '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>Coronavirus disease 2019 (COVID-19) is an infectious disease brought ' 'on by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a global treat in ' 'early 2020. Despite worldwide research proving different medications used to treat COVID-19, ' 'the infection still affects the human race; we need to continue researching the virus to ' 'protect humanity and reduce the complications that some medications might cause. This study ' 'focuses on finding another promising therapeutic compound against SARS-CoV-2. Twenty-four ' "(24) bioactive compounds were selected from the following African plants'\xa0" '<jats:italic>Adansonia digitata L, Aframomum melegueta K. Schum, Ageratum conyzoides (L.) ' 'L</jats:italic>, and <jats:italic>Boswellia dalzielii, and</jats:italic> Remdesivir was used ' 'as the control medication. The PubChem web server acquired the 3D structures of bioactive ' 'compounds in the plant and the control medication. The SARS-CoV-2 main protease ' '(M<jats:sup>pro</jats:sup>) crystal structure was obtained using the Protein Data Bank (PDB). ' "Using the SwissADME web server, the bioactive compounds' drug-likeness was assessed, and " 'AutoDock was employed for the molecular docking with the M<jats:sup>pro</jats:sup>. The ' 'Proteins Plus and Protein–Ligand Interaction Profiler web servers were used to analyse the ' "docked complexes. Furthermore, the admetSAR website was utilized to predict the ligands' " 'absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties.</jats:p>\n' ' </jats:sec><jats:sec>\n' ' <jats:title>Results</jats:title>\n' ' <jats:p>Based on the drug-likeness screening, Rutin violated more than one of ' 'the Lipinski rules of five, while Remdesivir violated two. Molecular docking analysis results ' 'indicated that Catechin, Epicatechin, Vitexin, Quercetin, Kaempferol, Gamma-Sitosterol, and ' 'Kaur-16-ene exhibited a stronger binding affinity with M<jats:sup>pro</jats:sup>, with ' 'binding scores of −\xa07.1, −\xa07.1, −\xa08.0, −\xa07.3, −\xa07.2, −\xa06.8, and −\xa06.5\xa0' "kcal/mol, respectively, compared to Remdesivir's binding score of −\xa06.3\xa0kcal/mol. " 'Consequently, binding scores of bioactive compounds suggest their potential biological ' 'activity against the SARS-CoV-2 main protease. Additionally, these bioactive compounds ' 'exhibited favourable ADMET properties. Vitexin also has a plasma protein binding below 90%, a ' 'promising medication distribution feature.</jats:p>\n' ' </jats:sec><jats:sec>\n' ' <jats:title>Conclusions</jats:title>\n' ' <jats:p>This study shows that Catechin, Epicatechin, Vitexin, Quercetin, ' 'Kaempferol, Gamma-Sitosterol, and Kaur-16-ene have better binding affinities with ' 'M<jats:sup>pro</jats:sup> than Remdesivir. Molecular dynamics simulation\xa0in vitro\xa0' 'and\xa0in vivo\xa0investigation is required to support this study.</jats:p>\n' ' </jats:sec>', 'DOI': '10.1186/s43042-023-00456-4', 'type': 'journal-article', 'created': { 'date-parts': [[2023, 12, 11]], 'date-time': '2023-12-11T12:02:41Z', 'timestamp': 1702296161000}, 'update-policy': 'http://dx.doi.org/10.1007/springer_crossmark_policy', 'source': 'Crossref', 'is-referenced-by-count': 0, 'title': 'Evaluation of therapeutic potentials of some bioactive compounds in selected African plants ' 'targeting main protease (Mpro) in SARS-CoV-2: a molecular docking study', 'prefix': '10.1186', 'volume': '24', 'author': [ { 'ORCID': 'http://orcid.org/0000-0003-1973-8833', 'authenticated-orcid': False, 'given': 'Ishola Abeeb', 'family': 'Akinwumi', 'sequence': 'first', 'affiliation': []}, {'given': 'Barakat Olamide', 'family': 'Ishola', 'sequence': 'additional', 'affiliation': []}, { 'given': 'Oluwatosin Maryam', 'family': 'Adeyemo', 'sequence': 'additional', 'affiliation': []}, { 'given': 'Adefolarin Phebean', 'family': 'Owojuyigbe', 'sequence': 'additional', 'affiliation': []}], 'member': '297', 'published-online': {'date-parts': [[2023, 12, 11]]}, 'reference': [ { 'key': '456_CR1', 'doi-asserted-by': 'publisher', 'author': 'DE Gordon', 'year': '2020', 'unstructured': 'Gordon DE, Jang GM, Bouhaddou M, Xu J, Obernier K, White KM, O’Meara MJ, ' 'Rezelj VV, Guo JZ, Swaney DL, Tummino TA, Huettenhain R, Kaake RM, ' 'Richards AL, Tutuncuoglu B, Krogan NJ (2020) A SARS-CoV-2 protein ' 'interaction map reveals targets for drug repurposing. 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