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Subcutaneous Infection of Methicillin Resistant Staphylococcus Aureus MRSA
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Proteomics and Docking Study Targeting Penicillin-Binding Protein and Penicillin-Binding Protein2a of

Sofia B Mohamed1, Talal A Adlan1, Nagla A Khalafalla2

  • 1Department of Bioinformatics and Biostatistics, National University Biomedical Research Institute, National University, Khartoum-Sudan.

Evolutionary Bioinformatics Online
|July 31, 2019
PubMed

Insights

Researchers investigated penicillin-binding proteins (PBP) and PBP2a in a Sudanese methicillin-resistant Staphylococcus aureus (MRSA) strain. In silico analysis revealed phytochemical interactions and a key mutation, offering insights for developing new antibiotics against resistant bacteria.

Area of Science:

  • Microbiology
  • Structural Biology
  • Computational Chemistry

Background:

  • Whole genome sequencing of methicillin-resistant Staphylococcus aureus (MRSA) provides insights into key proteins.
  • Penicillin-binding proteins (PBP) and PBP2a are crucial targets for antibiotic development.
  • Understanding protein structure and interactions is vital for combating antibiotic resistance.

Purpose of the Study:

  • To characterize penicillin-binding proteins (PBP) and PBP2a from a Sudanese MRSA strain (SO-1977).
  • To investigate the physicochemical properties of these proteins.
  • To assess the in silico interaction of phytochemicals with PBP and PBP2a.

Main Methods:

  • Whole genome sequencing of the MRSA SO-1977 strain.
  • In silico molecular docking to analyze protein-phytochemical interactions.
  • Identification of single-nucleotide polymorphisms (SNPs) and their potential impact on protein function.

Main Results:

  • PBP and PBP2a from the Sudanese MRSA strain showed high similarity to other known strains.
  • A G246E single-nucleotide polymorphism was identified in the allosteric binding site of PBP2a.
  • Docked phytochemicals exhibited favorable binding energies and hydrogen bond interactions with Ser404, a critical residue for beta-lactam activity.

Conclusions:

  • The study characterized key proteins in a Sudanese MRSA strain, identifying a significant SNP.
  • In silico findings highlight potential interactions of phytochemicals with PBP and PBP2a.
  • This research contributes to the design of novel beta-lactam drugs to overcome antibiotic resistance.
Keywords:
Penicillin-binding protein 2aSudanmethicillin-resistant Staphylococcus aureus SO-1977 strainmolecular dockingnext-generation sequencing

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