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Antibacterial Potential of (L.) Wettst. and Its Bioactive Molecules against Uropathogens-An In Silico Study to Identify Potential Lead Molecule(s) for the Development of New Drugs to Treat Urinary Tract Infections. | LitMetric

AI Article Synopsis

  • Urinary tract infections (UTIs) are increasingly prevalent, and the rise of multi-drug resistant pathogens highlights the need for new antibiotic treatments and prevention strategies, including the use of medicinal plants.
  • This study investigates the antibacterial potential of medicinal plant leaves through various extracts (80% methanol, 96% ethanol, and aqueous) and evaluates their effectiveness against specific uropathogens using methods like agar well diffusion and molecular docking techniques.
  • Results indicate that methanol and ethanol extracts significantly inhibit pathogen growth, with identified bioactive compounds including carbohydrates, flavonoids, saponin, phenolic, and terpenoid, suggesting these extracts could be valuable in UTI treatment alternatives.*

Article Abstract

Urinary tract infections (UTIs) are becoming more common, requiring extensive protection from antimicrobials. The global expansion of multi-drug resistance uropathogens in the past decade emphasizes the necessity of newer antibiotic treatments and prevention strategies for UTIs. Medicinal plants have wide therapeutic applications in both the prevention and management of many ailments. is a medicinal plant that is found in the warmer and wetlands regions of the world. It has been used in Ayurvedic systems for centuries. The present study aimed to investigate the antibacterial potential of the extract of leaves and its bioactive molecules against UTIs that are caused by and . This in vitro experimental study was conducted by an agar well diffusion method to evaluate the antimicrobial effect of 80% methanol, 96% ethanol, and aqueous extracts of leaves on uropathogens. Then, further screening of their phytochemicals was carried out using standard methods. To validate the bioactive molecules and the microbe interactions, AutoDock Vina software was used for molecular docking with the fosfomycin resistance protein (5WEW) and the Zn-dependent receptor-binding domain of MR/P fimbrial adhesin MrpH (6Y4F). Toxicity prediction and drug likeness were predicted using ProTox-II and Molinspiration, respectively. A molecular dynamics (MD) simulation was carried out to study the protein ligand complexes. The methanolic leaves extract of revealed a 22.3 mm ± 0.6 mm to 25.0 mm ± 0.5 mm inhibition zone, while ethanolic extract seemed to produce 19.3 mm ± 0.8 mm to 23.0 mm ± 0.4 mm inhibition zones against with the use of increasing concentrations. In the case of activity, the methanolic extracts showed a 21.0 mm ± 0.8 mm to 24.0 mm ± 0.6 mm zone of inhibition and the ethanol extract produced a 17.0 mm ± 0.9 mm to 23.0 mm ± 0.7 mm inhibition zone with increasing concentrations. Carbohydrates, flavonoids, saponin, phenolic, and terpenoid were common phytoconstituents identified in extracts. Oroxindin showed the best interactions with the binding energies with 5WEW and 6Y4F, -7.5 kcal/mol and -7.4 kcal/mol, respectively. Oroxindin, a bioactive molecule, followed Lipinski's rule of five and exhibited stability in the MD simulation. The overall results suggest that Oroxindin from can be a potent inhibitor for the effective killing of and . Additionally, its safety has been established, indicating its potential for future drug discovery and development in the treatment for UTIs.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370325PMC
http://dx.doi.org/10.3390/molecules27154971DOI Listing

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