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. 2019 Sep 17;5(9):e02248.
doi: 10.1016/j.heliyon.2019.e02248. eCollection 2019 Sep.

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

Akinwunmi O Adeoye  1   2 , John O Olanlokun  3 , Habib Tijani  2 , Segun O Lawal  3 , Cecilia O Babarinde  3 , Mobolaji T Akinwole  3 , Clement O Bewaji  2
Affiliations

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

Akinwunmi O Adeoye et al. Heliyon. .

Abstract

Background: 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.

Keywords: AutoDock tool; Biochemistry; Biocomputational method; Bioinformatics; Computational biology; Computer-aided drug design; HPLC-DAD analysis; HRGC-MS analysis; Malaria; Pharmaceutical science; Secondary metabolites.

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Figures

Fig. 1
Fig. 1
3D structure of malaria-associated calcium transporter proteins. Calcium ATPase (2KNE) (A) and Calcium transporter CAX (4K1C) (B).
Fig. 2
Fig. 2
2D structure of the ligands.
Fig. 3
Fig. 3
Ca2+ATPase (2KNE) – Apigenin interaction.
Fig. 4
Fig. 4
Ca2+ATPase (2KNE) – Quercetin interaction.
Fig. 5
Fig. 5
Ca2+ transporter CAX (4K1C) – Apigenin interaction.
Fig. 6
Fig. 6
Ca2+ transporter CAX (4K1C) – Quercetin interaction.
See this image and copyright information in PMC

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