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

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.