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- Title
Indigenous Oral and Gut Phages Defeat the Deadly NDM-1 Superbug.
- Authors
Yadalam, Pradeep Kumar; Anegundi, Raghavendra Vamsi; Ramadoss, Ramya; Saravanan, M; Veeramuthu, AshokKumar; Heboyan, Artak
- Abstract
Aim: Antibiotics treat various diseases by targeting microorganisms by killing them or reducing their multiplication rate. New Delhi Metallo-beta-lactamase-1 (NDM-1) is produced by bacteria possessing the resistance gene blaNDM-1, the enzyme that makes bacteria resistant to beta-lactams. Bacteriophages, especially Lactococcus, have shown their ability to break down lactams. Hence, the current study computationally evaluated the binding potential of Lactococcus bacteriophages with NDM using Molecular docking and dynamics. Methods: Modelling of NDM I-TASSER for Main tail protein gp19 OS=Lactococcus phage LL-H or Lactobacillus delbrueckii subsp. lactis after downloading from UNIPROT ID- Q38344. Cluspro tool helps in Understanding cellular function and organization with protein-protein interactions. MD simulations(19) typically compute atom movements over time. Simulations were used to predict the ligand binding status in the physiological environment. Results: The best binding affinity score was found -1040.6 Kcal/mol compared to other docking scores. MD simulations show in RMSD values for target remains within 1.0 Angstrom, which is acceptable. The ligand-protein fit to receptor protein RMSD values of 2.752 fluctuates within 1.5 Angstrom after equilibration. Conclusions: Lactococcus bacteriophages showed a strong affinity to the NDM. Hence, this hypothesis, supported by evidence from a computational approach, will solve this life-threatening superbug problem.
- Subjects
NEW Delhi (India); LACTOBACILLUS delbrueckii; LIGAND binding (Biochemistry); PROTEIN-protein interactions; LACTOCOCCUS; MOLECULAR docking; BACTERIOPHAGES
- Publication
Bioinformatics & Biology Insights, 2023, p1
- ISSN
1177-9322
- Publication type
Article
- DOI
10.1177/11779322231182767