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2000
Volume 21, Issue 5
  • ISSN: 1573-4099
  • E-ISSN: 1875-6697

Abstract

Background

Methicillin-resistant (MRSA) is a causative agent for multiple drug-resistant diseases and is a prime health concern. Currently, antibiotics like vancomycin, daptomycin, fluoroquinolones, linezolid, fifth-generation cephalosporin and others are available in the market for the treatment of MRSA infection.

Methods

With the increasing prevalence of drug-resistant cases, researchers are actively investigating alternative strategies to combat MRSA, including the exploration of peptide therapeutics. This study employed computational methods to prospect for potential Antimicrobial Peptides (AMPs).

Results

A total of One hundred and fifty antimicrobial peptides were explored based on physicochemical properties. The results showed that Clavanin B was the most appropriate candidate. Molecular Docking and Molecular Dynamics Simulation results showed the protein-peptide interaction of the MRSA target proteins, Penicillin Binding Protein 2a and Panton-Valentine Leukocidin Toxin, with the Antimicrobial Peptide Clavanin B.

Conclusion

Currently, the antimicrobial peptide database highlights Clavanin B's role as an anti-HIV peptide. Moreover, this investigation proposes Clavanin B as a viable repurposed drug for treating MRSA, underscoring its potential deployment in the management of MRSA infections.

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2025-10-17

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Computational Study of Antimicrobial Peptides for Promising Therapeutic Applications against Methicillin-resistant Staphylococcus aureus
Curr. Computeraided Drug Des. 21, 655 (2025); https://doi.org/10.2174/0115734099285473240101111303
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  • Article Type:     Research Article
Keyword(s): antimicrobial peptides; computational approach; methicillin-resistant Staphylococcus aureus; molecular docking; molecular dynamics simulation; Multiple drug resistance

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