Molecular docking analysis of apigenin and quercetin from ethylacetate fraction of Adansonia digitata with malaria-associated calcium transport protein: An in silico approach

Simple item page
dc.contributor.authorAdeoye AO
dc.contributor.authorOlanlokun JO
dc.contributor.authorTijani H
dc.contributor.authorLawal SO
dc.contributor.authorBabarinde CO
dc.contributor.authorAkinwole MT
dc.contributor.authorBewaji CO
dc.date.accessioned2022-07-27T16:38:36Z
dc.date.available2022-07-27T16:38:36Z
dc.date.issued2019
dc.descriptionHeliyon
dc.description.abstractBackground The investigation and knowledge of calcium handling mechanisms in the plasmodium has been considered as a potential biological target against malaria. Objective This study deals with the evaluation of inhibitory activity of secondary metabolites of ethylacetate partitioned-fraction of Adansonia digitata stem bark extract on malaria-associated protein using in silico docking studies. Materials and methods Molecular docking and virtual screening was performed to understand the mechanism of ligand binding and to identify potent calcium transporter inhibitors. The stem bark extracts of A. digitata contains rich sources of phytochemicals. The secondary metabolites were determined by HPLC-DAD and HRGC-MS analysis. The major chemical constituent present in the ethylacetate partitioned-fraction of A. digitata stem bark extract were examined for their antiplasmodial activity and were also involved in docking study. Results The secondary metabolites, quercetin and apigenin inhibited the formation of β-hematin. The results showed that all the selected compounds in the A. digitata showed binding energy ranging between -6.5 kcal/mol and -7.1 kcal/mol. Among the two chemical constituents, apigenin has the highest docking score along with the highest number of hydrogen bonds formed when compared to quercetin. Analysis of the results suggests that apigenin and quercetin could act as an anti-malaria agent. Conclusion Molecular docking analysis could lead to further development of potent calcium transporter inhibitors for the prevention and treatment of malaria and related conditions.
dc.identifier.citation10.1016/j.heliyon.2019.e02248
dc.identifier.issn2405-8440
dc.identifier.urihttps://nerd.ethesis.ng/handle/123456789/371
dc.language.isoen
dc.subjectBioinformatics
dc.subjectBiocomputational method
dc.subjectComputational biology
dc.subjectComputer-aided drug design
dc.subjectPharmaceutical science
dc.subjectBiochemistry
dc.subjectAutoDock tool
dc.subjectHPLC-DAD analysis
dc.subjectHRGC-MS analysis
dc.subjectMalaria
dc.subjectSecondary metabolites
dc.titleMolecular docking analysis of apigenin and quercetin from ethylacetate fraction of Adansonia digitata with malaria-associated calcium transport protein: An in silico approach
dc.typeArticle
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
Molecular-docking-analysis-of-apigenin-and-quercetin-from-ethylaceta_2019_He.pdf
Size:
1.6 MB
Format:
Adobe Portable Document Format
Download
Collections
Journal Article