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

Autor: Asibor YE; Department of Pure and Applied Chemistry, Osun State University, Osogbo, Nigeria. yemisi.asibor@uniosun.edu.ng., Oyebamiji AK; Department of Chemistry and Industrial Chemistry, Bowen University, Iwo, Osun State, Nigeria., Latona DF; Department of Pure and Applied Chemistry, Osun State University, Osogbo, Nigeria., Semire B; Computational Chemistry Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria.
Jazyk: angličtina
Zdroj: Scientific reports [Sci Rep] 2024 Nov 01; Vol. 14 (1), pp. 26368. Date of Electronic Publication: 2024 Nov 01.
DOI: 10.1038/s41598-024-75078-w
Abstrakt: 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.
(© 2024. The Author(s).)
Databáze: MEDLINE
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