An Insight into Bioactive Properties of Andrographis paniculata for Treating Urinary Tract Infection: An In-silico Approach

Urinary tract infections (UTIs) affect more than 150 million individuals worldwide each year. Escherichia coli is typically the primary causative agent of UTIs, while Klebsiella pneumoniae and Staphylococcus aureus are often implicated as secondary pathogens. The rising prevalence of multidrug resistance and biofilm-associated pathogenicity has made the treatment of UTIs increasingly challenging. In this study, we evaluated the anti-biofilm potential of Andrographis paniculata, a medicinal plant known for its anti-inflammatory and antimicrobial properties, using an in silico approach. Phytocompounds from A. paniculata were docked against three biofilm-associated target proteins: extended-spectrum beta-lactamase (ESBL) from K. pneumoniae, fibronectin-binding protein from S. aureus, and glycoprotein adhesin SasA from Staphylococcus saprophyticus. Molecular docking was performed using the Glide module of Schrödinger software, followed by molecular dynamics (MD) simulations, density functional theory (DFT) analysis, and pharmacokinetic profiling using ADMET. Among the compounds, quinic acid and andrographiside exhibited the strongest binding affinities towards ESBL (-7.948 and -7.825 kcal/mol, respectively), forming multiple hydrogen bonds with active site residues. MD simulations confirmed the stability of the quinic acid–fibronectin protein complex. DFT and ADMET analyses further validated the favorable electronic reactivity and low toxicity profiles of these phytocompounds. Collectively, our computational findings highlight A. paniculata phytoconstituents, particularly quinic acid, as promising lead candidates for the development of anti-biofilm therapies against drug-resistant pathogens associated with UTIs.