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

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

<i>Dovyalis abyssinica</i> is widely used in Ethiopia for treating various human ailments, yet its pharmacological properties and chemical composition remain largely unexplored. The chromatographic separation of <i>D. abyssinica</i> roots extract afforded five compounds, name...

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Main Authors: Dereilo Bekere Belitibo, Asfaw Meressa, Abiy Abebe, Temesgen Negassa, Milkyas Endale, Frehiwot Teka Assamo, Messay Wolde-Mariam, Temesgen Abdisa Ayana, Marcel Frese, Norbert Sewald, Negera Abdissa
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Molecules
Subjects:
<i>Dovyalis abyssinica</i>
phytochemicals
antibacterial
ADMET
molecular docking
Online Access:https://www.mdpi.com/1420-3049/29/23/5608
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Summary:<i>Dovyalis abyssinica</i> is widely used in Ethiopia for treating various human ailments, yet its pharmacological properties and chemical composition remain largely unexplored. The chromatographic separation of <i>D. abyssinica</i> roots extract afforded five compounds, namely tremulacin (<b>1</b>), cochinchiside A (<b>2</b>), 5-methoxydurmillone (<b>3</b>), catechin-7-<i>O</i>-α-L-rhamnopyranoside (<b>4</b>), and stigmasterol (<b>5</b>), confirmed via IR, NMR, and MS spectral data. This is the first report of these compounds from this plant, except for compounds <b>1</b> and <b>5</b>. The extracts and isolated compounds were tested for antibacterial activity against <i>S. aureus</i>, <i>S. epidermidis</i>, <i>E. faecalis</i>, <i>E. coli</i>, <i>K. pneumoniae</i>, and <i>P. aeruginosa</i> strains. Methanol roots extract exhibited significant antibacterial activity (MIC 0.195 mg/mL) against <i>E. coli</i> and <i>P. aeruginosa</i>. Compounds <b>1</b> and <b>3</b> showed remarkable antibacterial activity, with compound <b>1</b> (MIC 0.625 mg/mL) exhibiting antibacterial activity against <i>S. aureus</i> and <i>S. epidermidis</i>, whereas compound <b>3</b> (MIC 0.625 mg/mL) exhibited antibacterial activity against <i>S. epidermidis</i> and <i>K. pneumoniae</i>. Molecular docking analysis revealed better binding energies for compound <b>1</b> (−8.0, −9.7, and −8.0 kJ/mol) and compound <b>3</b> (−9.0, −8.7, and −8.4 kJ/mol), compared to ciprofloxacin (−8.3, −7.5, and −6.7 kJ/mol), in regard to <i>S. aureus</i> pyruvate kinase, <i>S. epidermidis</i> FtsZ, and <i>K. pneumoniae</i> 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.
ISSN:1420-3049

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