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In vitro antibacterial and antioxidant activity of flavonoids from the roots of Tephrosia vogelii: a combined experimental and computational study

  • Bihon Abera , Yadessa Melaku , Kebede Shenkute , Sileshi Degu , Abiy Abebe , Worku Gemechu , Milkyas Endale EMAIL logo , Messay Woldemariam , Mo Hunsen , Ahmed A. Hussein ORCID logo and Aman Dekebo
Published/Copyright: June 13, 2024
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Zeitschrift für Naturforschung C
From the journal Zeitschrift für Naturforschung C Volume 79 Issue 9-10

Abstract

Tephrosia vogelii is a traditional medicinal plant used to treat hypertension, diarrhea and urinary disorders. Silica gel chromatographic separation of CH2Cl2/MeOH (1:1) roots extract of T. vogelii afforded seven compounds namely; β-sitosterol (1a), stigmasterol (1b), 6a, 12a-dehydro-deguelin (2), tephrosin (3), maackiain (4), obovatin (5) and 6-oxo, 6a, 12a-dehydro-deguelin (6). GC-MS analysis of essential oils from the root of T. vogelii displayed a total of 17 compounds of which cis-nerolidol (41.7 %) and cadinol (19.7 %) were the major constituents. CH2Cl2/MeOH (1:1) extract, MeOH extract, maackiain (4) and obovatin (5) showed moderate inhibitory activity against Pseudomonas aeruginosa with MIC value of 0.5, 0.66, 0.83 and 0.83 mg/mL, respectively, compared to ciprofloxacin (MIC of 0.078 μg/mL). 6a, 12a-dihydro-deguelin (2), and 6-oxo, 6a, 12a-dehydro-deguelin (6) displayed significant activity against S. epidermis with MIC values of 0.66 mg/mL. Tephrosin (3) and maackiain (4) also showed moderate antibacterial activity against Staphylococcus aureus and Proteus mirabilis with MIC values of 0.83 and 0.5 mg/mL, respectively, compared to ciprofloxacin (0.312 μg/mL). The radical scavenging activity results indicated that tephrosin (3), obovatin (5) and 6-oxo, 6a, 12a-dehydro-deguelin (6) showed potent DPPH scavenging activity with IC50 values of 10.97, 10.43 and 10.73 μg/mL, respectively, compared to ascorbic acid (IC50 of 5.83 μg/mL). The docking prediction results revealed that 6a, 12a-dehydro-deguelin (2) displayed the best binding energy of −8.1 kcal/mol towards pyruvate kinase of S. aureus (PDB ID: 3T07) and −7.9 kcal/mol towards P. mirabilis urease (PDB ID: 1E9Y) and DNA gyrase B of Escherichia coli (PDB: 4F86) receptors compared to ciprofloxacin (−7.2 to −8.0 kcal/mol). Maackiain (4) and obovatin (5) displayed the minimum binding energy of −7.9 and −8.2 kcal/mol towards the LasR protein of P. aeruginosa (PDB: ID 2UV) and S. epidermidis FtsZ (PDB: ID 4M8I), respectively. The SwissADME drug-likeness and Pro Tox II toxicity prediction results indicated that compounds (2–6) obeyed Lipinski’s rule of five with 0 violations and none of them were found to be hepatotoxic, mutagenic, and cytotoxic, respectively. The in vitro assessment results supported by the in silico analysis revealed that crude extracts and isolated compounds showed promising antibacterial and antioxidant activity, which proves the therapeutic potential of the roots of T. vogelii.

Keywords: T. vogelii ; antibacterial; antioxidant; molecular docking; ADME; binding energy
Corresponding author: Milkyas Endale, Traditional and Modern Medicine Research and Development, 70605 Armauer Hansen Research Institute , P.O. Box 1005, Addis Ababa, Ethiopia, E-mail:

Acknowledgments

We appreciate Adama Science and Technology University for funding our research through grant number ASTU/AS-R/001/2020.

  1. Research ethics: This research study is in compliance with research and publishing ethics.

  2. Author contributions: BA and ME designed the experiments. BA conducted the isolation, biological activity assay, and elucidation of the structures and drafted the manuscript. YM and ME supervised the laboratory experimental work. BA, MW and KS conducted molecular docking studies. MH conducted NMR spectral analysis. AD, MH, YM, ME, BA, AAH, MW and WG participated in structural elucidation and interpretation of the docking analysis. AA and SD conducted biological activity. ME, YM, AAH, MH, AD, KS, MW and WG participated in the manuscript’s critical review. All authors read and approved the final manuscript.

  3. Competing interests: The authors declare that they have no conflicts of interest regarding this work or the publication of this paper.

  4. Research funding: Part of the work was funded by Adama Science and Technology University through postgraduate program.

  5. Data availability: All data generated or analyzed during this study are included in this published article and supporting information.

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Supplementary Material

This article contains supplementary material (https://doi.org/10.1515/znc-2024-0044).

Received: 2024-02-26
Accepted: 2024-05-23
Published Online: 2024-06-13
Published in Print: 2024-09-25

© 2024 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/znc-2024-0044
Keywords for this article
T. vogelii; antibacterial; antioxidant; molecular docking; ADME; binding energy

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  6. Cymbopogon proximus phytochemicals induce S-phase arrest in A549 lung cancer cell lines via CDK2/cyclin A2 inhibition: gas chromatography-mass spectrometry and molecular docking analyses
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