In Vitro Antibacterial Activity, Molecular Docking, and ADMET Analysis of Phytochemicals from Roots of 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 roots extract afforded five compounds, namely tremulacin ( ), cochinchiside A ( ), 5-methoxydurmillone ( ), catechi...
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Veröffentlicht in: | Molecules (Basel, Switzerland) Switzerland), 2024-11, Vol.29 (23), p.5608 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | is widely used in Ethiopia for treating various human ailments, yet its pharmacological properties and chemical composition remain largely unexplored. The chromatographic separation of
roots extract afforded five compounds, namely tremulacin (
), cochinchiside A (
), 5-methoxydurmillone (
), catechin-7-
-α-L-rhamnopyranoside (
), and stigmasterol (
), confirmed via IR, NMR, and MS spectral data. This is the first report of these compounds from this plant, except for compounds
and
. The extracts and isolated compounds were tested for antibacterial activity against
,
,
,
,
, and
strains. Methanol roots extract exhibited significant antibacterial activity (MIC 0.195 mg/mL) against
and
. Compounds
and
showed remarkable antibacterial activity, with compound
(MIC 0.625 mg/mL) exhibiting antibacterial activity against
and
, whereas compound
(MIC 0.625 mg/mL) exhibited antibacterial activity against
and
. Molecular docking analysis revealed better binding energies for compound
(-8.0, -9.7, and -8.0 kJ/mol) and compound
(-9.0, -8.7, and -8.4 kJ/mol), compared to ciprofloxacin (-8.3, -7.5, and -6.7 kJ/mol), in regard to
pyruvate kinase,
FtsZ, and
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. |
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ISSN: | 1420-3049 1420-3049 |
DOI: | 10.3390/molecules29235608 |