BackgroundThe investigation and knowledge of calcium handling mechanisms in the plasmodium has been considered as a potential biological target against malaria.ObjectiveThis 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 methodsMolecular 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.ResultsThe 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.ConclusionMolecular docking analysis could lead to further development of potent calcium transporter inhibitors for the prevention and treatment of malaria and related conditions.
The stem bark of Enantia chlorantha is commonly used for the treatment of malaria and other ailments of the human body such as cough and wound. The plant had been intensely studied for its antimicrobial activities and antipyretic properties. However, the efficacy and mechanisms of action of the plant remain unclear. Therefore, the objective of the present study was to determine the in vitro antioxidant activity of the various solvent extracts from stem bark of Enantia chlorantha. In vitro antioxidant activity of certain extracts of stem bark of Enantia chlorantha such as methanol extract (ME), n-hexane, chloroform, ethylacetate, and aqueous fractions (HF, CF, EF and AF respectively) was evaluated using models of DPPH radical scavenging activity, ferric reducing property (FRAP), nitric oxide scavenging activity, hydroxyl radical scavenging activity. The inhibition of lipid oxidation, total flavonoids and phenolic contents of the extracts were also determined using spectrophotometric methods. The result revealed the highest phenolic and flavonoid contents in the methanol extract followed by AF, EF and CF while HF contained the least concentration. Free radical scavenging potentials of the extracts were found to be proportional to their respective phenolic and flavonoid contents. Our results suggest that part of the mechanisms through which the plant is used in folk medicine for the treatment of stress related diseases such as malaria, and cough and wound may be through its antioxidant activity, DPPH, nitric oxide , hydroxyl radical scavenging abilities and reducing power.[34] Halliwell, B., Gutteridge, J.M.C. and Aruoma, O.I. (1987) The deoxyribose method: A simple "test-tube" assay for determination of rate constants for reactions of hydroxyl radicals. Analytical Biochemistry, 165, 215-219.
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