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Twenty-six compounds out of the four hundred compounds which showed high probability for treating sickle were further screened for pharmacokinetics profiles (ADMET properties) using SwissAdmet, AdmetSAR 2 and Pro-tox II online resources. Only thirteen compounds that displayed good ADMET properties from the twenty-six were further used for DFT calculations and molecular docking against carbonmonoxy sickle hemoglobin (PDB ID: 5E6E). Molecular docking analysis reinforced by DFT calculations showed that two compounds, phenanthrene-5,6-dione\n                    <jats:bold>(A9)<\/jats:bold>\n                    and 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one\n                    <jats:bold>(A13,  Luteolin)<\/jats:bold>\n                    had the best binding affinity of \u00a0\u2212\u20098.3 and \u2212\u20098.9\u00a0kcal\/mol, respectively, compared to voxelotor (GBT-440), a drug use in treating sickle cell disease. Molecular dynamic simulations showed that 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one\n                    <jats:bold>(A13, Luteolin)<\/jats:bold>\n                    is highly stable with the protein than voxelotor.\n                  <\/jats:p>","DOI":"10.1038\/s41598-024-75078-w","type":"journal-article","created":{"date-parts":[[2024,11,1]],"date-time":"2024-11-01T17:26:55Z","timestamp":1730482015000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Computational screening of phytochemicals present in some Nigerian medicinal plants against sickle cell disease"],"prefix":"10.1038","volume":"14","author":[{"given":"Yemisi Elizabeth","family":"Asibor","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abel Kolawole","family":"Oyebamiji","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dayo Felix","family":"Latona","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Banjo","family":"Semire","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2024,11,1]]},"reference":[{"issue":"24","key":"75078_CR1","doi-asserted-by":"publisher","first-page":"4551","DOI":"10.3390\/molecules24244551","volume":"24","author":"OO Olubiyi","year":"2019","unstructured":"Olubiyi, O. 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