AIMC Topic: beta-Lactamases
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LC-MS/MS metabolomics unravels the resistant phenotype of carbapenemase-producing Enterobacterales.
Metabolomics : Official journal of the Metabolomic Society
Aug 12, 2025
INTRODUCTION: The degree of antimicrobial resistance demonstrated by carbapenemase-producing Enterobacterales (CPE) represents a growing public health challenge. Conventional methods for detecting CPE involve culture-based techniques with lengthy inc...
Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors.
PloS one
Jul 31, 2025
The global rise of antibiotic-resistant infections has been driven in part by the spread of bacteria producing metallo-β-lactamase (MBL), particularly New Delhi metallo-β-lactamase-1 (NDM-1). Currently, there are no clinically approved inhibitors tar...
Machine Learning and DIA Proteomics Reveal New Insights into Carbapenem Resistance Mechanisms in .
Journal of proteome research
Jul 7, 2025
The emergence of Carbapenem-resistant (CRKP) represents a major public health concern, primarily driven by its ability to evade a wide range of antibiotics. Despite extensive genomic studies, proteomic insights into antibiotic resistance mechanisms ...
Evolutionary Dynamics and Functional Differences in Clinically Relevant Pen β-Lactamases from spp.
Journal of chemical information and modeling
May 2, 2025
Antimicrobial resistance (AMR) is a global threat, with species contributing significantly to difficult-to-treat infections. The Pen family of β-lactamases are produced by all spp., and their mutation or overproduction leads to the resistance of β-...
A dataset for machine learning-based QSAR models establishment to screen beta-lactamase inhibitors using the FARM -BIOMOL chemical library.
BMC research notes
Mar 3, 2025
OBJECTIVES: Beta-lactamase is a bacterial enzyme that deactivates beta-lactam antibiotics, and it is one of the leading causes of antibiotic resistance problems globally. In current drug discovery research, molecular simulation, like molecular dockin...
Machine learning detection of heteroresistance in Escherichia coli.
EBioMedicine
Feb 21, 2025
BACKGROUND: Heteroresistance (HR) is a significant type of antibiotic resistance observed for several bacterial species and antibiotic classes where a susceptible main population contains small subpopulations of resistant cells. Mathematical models, ...
A novel machine-learning aided platform for rapid detection of urine ESBLs and carbapenemases: URECA-LAMP.
Journal of clinical microbiology
Oct 24, 2024
Pathogenic gram-negative bacteria frequently carry genes encoding extended-spectrum beta-lactamases (ESBL) and/or carbapenemases. Of great concern are carbapenem resistant , , and . Despite the need for rapid AMR diagnostics globally, current molecu...
Modelling the rapid detection of Carbapenemase-resistant Klebsiella pneumoniae based on machine learning and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry.
Diagnostic microbiology and infectious disease
Jul 30, 2024
In this study, 80 carbapenem-resistant Klebsiella pneumoniae (CR-KP) and 160 carbapenem-susceptible Klebsiella pneumoniae (CS-KP) strains detected in the clinic were selected and their matrix-assisted laser desorption/ionization time-of-flight mass s...
Machine Learning Models Identify Inhibitors of New Delhi Metallo-β-lactamase.
Journal of chemical information and modeling
May 10, 2024
The worldwide spread of the metallo-β-lactamases (MBL), especially New Delhi metallo-β-lactamase-1 (NDM-1), is threatening the efficacy of β-lactams, which are the most potent and prescribed class of antibiotics in the clinic. Currently, FDA-approved...
Deciphering the Coevolutionary Dynamics of L2 β-Lactamases via Deep Learning.
Journal of chemical information and modeling
Apr 30, 2024
L2 β-lactamases, serine-based class A β-lactamases expressed by , play a pivotal role in antimicrobial resistance (AMR). However, limited studies have been conducted on these important enzymes. To understand the coevolutionary dynamics of L2 β-lactam...
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