What question did this study set out to answer?

Identify and evaluate potential small-molecule inhibitors targeting vancomycin-resistant D-Alanyl-D-lactate ligase in Enterococcus faecium using computational modeling.

August 16, 2026Journal of Computational Biophysics and Chemistry

In Silico Assisted Identification of Potential Inhibitors of D-Alanyl-D-Lactate Ligase in Enterococcus faecium Using a Molecular Modeling Approach

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Authors

AUAsad UllahQuaid-i-Azam University SASajjad AhmadBacha Khan University ASAsif Khan Sherwani

Discussion

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Implication

Computational modeling demonstrates potent inhibitor candidates targeting D-alanyl-D-lactate ligase in Enterococcus faecium, highlighting novel therapeutic avenues against antibiotic resistance.

Key Points

Identify and evaluate potential small-molecule inhibitors targeting vancomycin-resistant D-Alanyl-D-lactate ligase in Enterococcus faecium using computational modeling.
Screened candidate compounds against the active site of D-Alanyl-D-lactate ligase using molecular docking in comparison to the native ligand.
Performed 200 ns molecular dynamics simulations, principal component analysis (PCA), and salt bridge analysis to evaluate complex stability and conformational dynamics.
Assessed pharmacokinetic suitability via ADMET/Lipinski's rule of five profiling and analyzed electronic reactivity properties using density functional theory (DFT) calculations.
Identified three prioritized candidate compounds demonstrating higher binding affinities (-10.4, -10.2, and -10.0 kcal/mol) than the control ligand (-7.5 kcal/mol).
Demonstrated that the top three compounds sustained favorable binding pocket interactions across 200 ns simulations, satisfied Lipinski's rule of five, and stabilized the protein structure.

Cite This Study

Ullah et al. (2026) studied this question.

synapsesocial.com/papers/6a817a21f2fb91fc834adbf9 https://doi.org/10.1142/s2737416526501176

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August 16, 2026Journal of Computational Biophysics and Chemistry

In Silico Assisted Identification of Potential Inhibitors of D-Alanyl-D-Lactate Ligase in Enterococcus faecium Using a Molecular Modeling Approach

View Full Paper

Ask AI

Bookmark

Authors

AUAsad UllahQuaid-i-Azam University SASajjad AhmadBacha Khan University ASAsif Khan Sherwani

Discussion

Member takes

Implication

Computational modeling demonstrates potent inhibitor candidates targeting D-alanyl-D-lactate ligase in Enterococcus faecium, highlighting novel therapeutic avenues against antibiotic resistance.

Key Points

Identify and evaluate potential small-molecule inhibitors targeting vancomycin-resistant D-Alanyl-D-lactate ligase in Enterococcus faecium using computational modeling.
Screened candidate compounds against the active site of D-Alanyl-D-lactate ligase using molecular docking in comparison to the native ligand.
Performed 200 ns molecular dynamics simulations, principal component analysis (PCA), and salt bridge analysis to evaluate complex stability and conformational dynamics.
Assessed pharmacokinetic suitability via ADMET/Lipinski's rule of five profiling and analyzed electronic reactivity properties using density functional theory (DFT) calculations.
Identified three prioritized candidate compounds demonstrating higher binding affinities (-10.4, -10.2, and -10.0 kcal/mol) than the control ligand (-7.5 kcal/mol).
Demonstrated that the top three compounds sustained favorable binding pocket interactions across 200 ns simulations, satisfied Lipinski's rule of five, and stabilized the protein structure.

Cite This Study

Ullah et al. (2026) studied this question.

synapsesocial.com/papers/6a817a21f2fb91fc834adbf9 https://doi.org/10.1142/s2737416526501176

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