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Computational screening of phytochemicals present in some Nigerian medicinal plants against sickle cell disease

Article scientifique 2024 Anglais

Résumé

Four hundred Phytochemical (bio-active) compounds having predictive activity for treating Sickle Cell Anemia were screened, using PASS online computational resource. 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 (A9) and 2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (A13, Luteolin) had the best binding affinity of - 8.3 and - 8.9 kcal/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 (A13, Luteolin) is highly stable with the protein than voxelotor.

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Asibor, Y., Oyebamiji, A., Latona, D., Semire, B. (2024). Computational screening of phytochemicals present in some Nigerian medicinal plants against sickle cell disease. https://doi.org/10.1038/s41598-024-75078-w

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Auteur(s)

Yemisi Elizabeth Asibor Abel Kolawole Oyebamiji Dayo Felix Latona Banjo Semire

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