Structure based virtual screening, molecular dynamic simulation to identify the oxadiazole derivatives as inhibitors of Enterococcus D-Ala-D-Ser ligase for combating vancomycin resistance

Vancomycin resistance in enterococci mainly arises due to alteration in terminal peptidoglycan dipeptide. A comprehensive structural analysis for substrate specificity of dipeptide modifying d-Alanine: d-Serine ligase (Ddls) is essential to screen its inhibitors for combating vancomycin resistance....

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Veröffentlicht in:	Computers in biology and medicine 2023-06, Vol.159, p.106965-106965, Article 106965
Hauptverfasser:	Paymal, Sneha B., Barale, Sagar S., Supanekar, Shirishkumar V., Sonawane, Kailas D.
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine Antibiotics Antimicrobial agents Bacteria Bacterial Proteins - chemistry Binding energy D-Alanine D-Alanine: D-Serine ligase D-Serine Dipeptides - metabolism Drug resistance Enterococcus - metabolism Enzymes Inhibitors Ligands Ligases - metabolism Molecular docking Molecular Docking Simulation Molecular dynamics Molecular Dynamics Simulation Molecular structure Nosocomial infection Nosocomial infections Oxadiazoles Peptidoglycans Pharmacokinetics Proteins Screening Simulation Structural analysis Structure based virtual screening Substrate specificity Substrates Thermodynamics Three dimensional models Tuberculosis Urinary tract Vancomycin Vancomycin - chemistry Vancomycin - pharmacology Vancomycin Resistance
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