In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica

Belitibo DB, Meressa A, Abebe A, Negassa T, Endale M, Assamo FT, Wolde-Mariam M, Ayana TA, Frese M, Sewald N, Abdissa Ayana N (2024)
Molecules 29(23): 5608.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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Belitibo, Dereilo Bekere; Meressa, Asfaw; Abebe, Abiy; Negassa, Temesgen; Endale, Milkyas; Assamo, Frehiwot Teka; Wolde-Mariam, Messay; Ayana, Temesgen Abdisa; Frese, MarcelUniBi ; Sewald, NorbertUniBi ; Abdissa Ayana, NegeraUniBi
Abstract / Bemerkung
Dovyalis abyssinica is widely used in Ethiopia for treating various human ailments, yet its pharmacological properties and chemical composition remain largely unexplored. The chromatographic separation of D. abyssinica roots extract afforded five compounds, namely tremulacin (1), cochinchiside A (2), 5-methoxydurmillone (3), catechin-7-O-α-L-rhamnopyranoside (4), and stigmasterol (5), confirmed via IR, NMR, and MS spectral data. This is the first report of these compounds from this plant, except for compounds 1 and 5. The extracts and isolated compounds were tested for antibacterial activity against S. aureus, S. epidermidis, E. faecalis, E. coli, K. pneumoniae, and P. aeruginosa strains. Methanol roots extract exhibited significant antibacterial activity (MIC 0.195 mg/mL) against E. coli and P. aeruginosa. Compounds 1 and 3 showed remarkable antibacterial activity, with compound 1 (MIC 0.625 mg/mL) exhibiting antibacterial activity against S. aureus and S. epidermidis, whereas compound 3 (MIC 0.625 mg/mL) exhibited antibacterial activity against S. epidermidis and K. pneumoniae. Molecular docking analysis revealed better binding energies for compound 1 (−8.0, −9.7, and −8.0 kJ/mol) and compound 3 (−9.0, −8.7, and −8.4 kJ/mol), compared to ciprofloxacin (−8.3, −7.5, and −6.7 kJ/mol), in regard to S. aureus pyruvate kinase, S. epidermidis FtsZ, and K. pneumoniae Topoisomerase IV, respectively. ADME analysis also revealed good antibacterial candidacy of these compounds, provided that in vivo analysis is conducted for further confirmation of the results.
Erscheinungsjahr
2024
Zeitschriftentitel
Molecules
Band
29
Ausgabe
23
Art.-Nr.
5608
eISSN
1420-3049
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Open-Access-Publikationskosten wurden durch die Universität Bielefeld gefördert.
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https://pub.uni-bielefeld.de/record/2994696

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Belitibo DB, Meressa A, Abebe A, et al. In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica. Molecules. 2024;29(23): 5608.
Belitibo, D. B., Meressa, A., Abebe, A., Negassa, T., Endale, M., Assamo, F. T., Wolde-Mariam, M., et al. (2024). In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica. Molecules, 29(23), 5608. https://doi.org/10.3390/molecules29235608
Belitibo, Dereilo Bekere, Meressa, Asfaw, Abebe, Abiy, Negassa, Temesgen, Endale, Milkyas, Assamo, Frehiwot Teka, Wolde-Mariam, Messay, et al. 2024. “In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica”. Molecules 29 (23): 5608.
Belitibo, D. B., Meressa, A., Abebe, A., Negassa, T., Endale, M., Assamo, F. T., Wolde-Mariam, M., Ayana, T. A., Frese, M., Sewald, N., et al. (2024). In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica. Molecules 29:5608.
Belitibo, D.B., et al., 2024. In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica. Molecules, 29(23): 5608.
D.B. Belitibo, et al., “In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica”, Molecules, vol. 29, 2024, : 5608.
Belitibo, D.B., Meressa, A., Abebe, A., Negassa, T., Endale, M., Assamo, F.T., Wolde-Mariam, M., Ayana, T.A., Frese, M., Sewald, N., Abdissa Ayana, N.: In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica. Molecules. 29, : 5608 (2024).
Belitibo, Dereilo Bekere, Meressa, Asfaw, Abebe, Abiy, Negassa, Temesgen, Endale, Milkyas, Assamo, Frehiwot Teka, Wolde-Mariam, Messay, Ayana, Temesgen Abdisa, Frese, Marcel, Sewald, Norbert, and Abdissa Ayana, Negera. “In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of Dovyalis abyssinica”. Molecules 29.23 (2024): 5608.
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2024-11-28T06:44:29Z
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