Assessment of Bioactive Compounds from Aerial Part of Andrographis paniculata against Bacteria Involved in Urinary Tract Infection and Glucosamine-6-phosphate Synthase (2VF5) of E. coli: in vitro and in silico Study
Abstract
Urinary tract infections (UTIs) are the most common bacterial infections and are frequently caused by pathogens such as Escherichia coli, Klebsiella pneumoniae and Proteus mirabilis. Increasing antibiotic resistance has intensified the search for alternative antibacterial agents. In this study, extracts and bioactive compounds from Andrographis paniculata were evaluated against GlcN-6-P synthase, a key enzyme involved in bacterial peptidoglycan biosynthesis. Antibacterial activity was assessed using the agar well diffusion method, while molecular docking, molecular dynamics simulation and ADMET analyses were performed to evaluate binding affinity, stability and drug-likeness. The ethyl acetate fraction exhibited the highest antibacterial activity against multidrug-resistant uropathogens (MIC = 6.25 mg/mL; MBC = 12.5 mg/mL). Among the isolated compounds, PubChem IDs 15172, 1110 and 102916 showed the strongest binding affinities of -5.4, -5.2 and -5.1 kcal/mol, respectively. All ligands satisfied Lipinski’s rule of five and demonstrated favourable pharmacokinetic properties without hepatotoxicity. Molecular dynamics simulations identified compound 15172 as the most stable ligand with minimal conformational fluctuations. These findings suggest that the bioactive compounds from A. paniculata possess promising antibacterial and drug-like potential for the development of alternative therapies against UTI-associated pathogens.
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