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

Abstract

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.

Repurposing of chloroquine and some clinically approved antiviral drugs as effective therapeutics to prevent cellular entry and replication of coronavirus

“…The molecular docking study also predicted the residues at the interacting site of the associated proteins and their corresponding orientations (Adeoye et al, 2019). The amino acids Asp269, Leu370, His374, and His345 were predicted to be the key residues for lopinavir binding to human SARS-CoV spike glycoprotein/ACE-2 complex while His378, Tyr515, Leu73, Leu100, Phe32 and Phe40 for remdesivir and Tyr510, Phe504, Met62, Tyr50, and His378 were predicted for azithromycin as the key residues for binding to SARS-CoV spike glycoprotein/ACE-2 complex (Figures 1-5 and Table 8).…”

Pharmacoinformatics and hypothetical studies on allicin, curcumin, and gingerol as potential candidates against COVID-19-associated proteases

“…Jo et al (2020) reported that the anticoronavirus activity of some flavonoids was due to the inhibition of 3C-like protease (3CLpro). The results suggest that the high number of hydrogen bond formation could be responsible for the high binding score in curcumin (Adeoye et al, 2019(Adeoye et al, , 2020Elokely & Doerkse, 2013;. It was also observed that out of the three selected bioactive compounds from medicinal plants, curcumin has appreciable binding affinities cathepsin K, COVID-19 main protease, and SARS-CoV 3C-like protease which are all target protease involved in viral entry.…”

A systematic review on COVID-19 pandemic with special emphasis on curative potentials of Nigeria based medicinal plants

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