In Vitro Antibacterial Activity, Molecular docking and ADMET Analysis of Phytochemicals from the Roots of Stephania abyssimica

Stephania abyssinica is one of the medicinal plants used in Ethiopia to treat different ailments, such as malaria and rabies. This study aimed to isolate the phytochemical components of the root of Stephania abyssinica and evaluate their in vitro and silico biological activities. 5-methoxydurmillone (1), three Anthraquinone derivatives (2, 3, and 4), lupeol (5), and sterol (6 and 7) were isolated from the plant for the first time by silica gel column chromatography and characterized by NMR (1D and 2D) spectroscopy. The antibacterial activity of the crude extract and the isolated compounds was tested against Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa. In silico molecular docking analyses were performed for isolated compounds 1-7 against target proteins E. coli DNA gyrase B, Pseudomonas quinolone signal A PqsA, and S. aureus pyruvate kinas, which revealed minimal binding energies ranging from -7.3 to -8.6 kcal/mol, -6.7 to -9.2 kcal/mol, and -6.4 to -11.1 kcal/mol, respectively. Isolated compounds' antibacterial activity in vitro and silico is regarded as a lead for antibacterial medications. Moreover, these active phytochemicals support the traditional use of this plant against bacterial infections. Provided that in vivo testing is performed for further validation.