Exploring the TEM β-Lactamase in E. coli From Urinary Tract Infection Patient: Insights From Molecular Docking and Dynamics Simulations
Abstract
Background Urinary tract infections (UTIs) caused by Escherichia coli (E. coli) are becoming increasingly difficult to treat due to rising antibiotic resistance, primarily driven by the production of β-lactamase enzymes such as TEM β-lactamase. Variations in the TEM gene can lead to reduced antibiotic efficacy; however, the specific effects of the resulting TEM protein variants on drug binding and enzyme stability remain largely underexplored. Purpose In this study, we analyzed a single E. coli strain isolated from a UTI patient to characterize the interactions between its TEM β-lactamase and various antibiotics through molecular docking and dynamics simulations, aiming to better understand factors influencing antibiotic resistance and guide future therapeutic strategies. Methods The TEM β-lactamase gene from clinical isolates in the laboratory collection was amplified, sequenced, and translated into a protein model based on PDB ID 1JWV. This model was then used to analyze interactions with various antibiotics through molecular docking and molecular dynamics simulations. The computational findings were subsequently correlated with published in vitro susceptibility data. Results Molecular docking analysis revealed that first-generation cephalosporins, such as cefazolin and cephalothin, exhibited strong binding affinities to TEM-1 β-lactamase (ΔG ≈ –8 kcal/mol) yet were resistant in vitro testing, indicating susceptibility to enzymatic hydrolysis. In contrast, second to…
Read the paper
Related studies
- Association of lower urinary tract symptoms and OAB severity with quality of life and mental health in China, Taiwan and South Korea: results from a cross-sectional, population-based study
- Ten-Day Quadruple Therapy Comprising Low-Dose Rabeprazole, Bismuth, Amoxicillin, and Tetracycline Is an Effective and Safe First-Line Treatment for Helicobacter pylori Infection in a Population with High Antibiotic Resistance: a Prospective, Multicenter, Randomized, Parallel-Controlled Clinical Trial in China
- The Role of the NLR and PLR in Urinary Tract Infection
- Threat of Antimicrobial Resistance among Pilgrims with Infectious Diseases during Hajj: Lessons Learnt from COVID-19 Pandemic
- Leclercia adecarboxylata urinary tract infection in a patient with bladder cancer and recurrent hematuria
- A Case Series of Staphylococcus lugdunensis Infection in Cancer Patients at an Academic Cancer Institute in the United States
Go deeper in Evidence Hub
Evidence Hub adds a study data sheet (design, sample size, evidence level, key numbers), an AI summary and a chat grounded in the paper's text.