Integrating Docking, Dynamics, and Assays to Predict Antimicrobial Peptide Interactions with Mycolic Acid Membranes in Mycobacterium tuberculosis.
Quick Facts
What This Study Found
A tryptophan-modified amphibian antimicrobial peptide (W-B1CTcu5) showed potent activity against M. tuberculosis (MIC 3.2 micrograms/mL) with strong membrane interaction and multitarget binding, though hemolytic toxicity remains a concern.
Key Numbers
W-B1CTcu5 MIC = 3.2 micrograms/mL against M. tuberculosis. Targets MspA, CpnT, and Ag85B proteins. Low RMSD and residue fluctuation correlated with antimicrobial activity. Hemolytic activity noted.
How They Did This
Comparative evaluation of four B1CTcu5 analogs. Experimental MIC testing against MTB. Molecular dynamics simulations of membrane interaction. Docking against key MTB proteins.
Why This Research Matters
This study combines lab testing with molecular simulations to understand why some peptide modifications improve TB-killing ability. The approach could accelerate design of less toxic anti-TB peptides.
What This Study Doesn't Tell Us
Hemolytic toxicity limits clinical potential. In vitro activity only. Simulations may not fully predict in vivo behavior. Single parent peptide scaffold. No animal testing.
Trust & Context
- Original Title:
- Integrating Docking, Dynamics, and Assays to Predict Antimicrobial Peptide Interactions with Mycolic Acid Membranes in Mycobacterium tuberculosis.
- Published In:
- ACS measurement science au, 5(6), 981-1000 (2025)
- Authors:
- Roque-Borda, Cesar Augusto, Ramirez Delgado, Oswaldo Julio, Duran Gleriani Primo, Laura Maria, Dyhr, Emma, Sæbø, Ingvill Pedersen, Helgesen, Emily, Booth, James, Franzyk, Henrik, Hansen, Paul R, Morales-Navarrete, Hernan, de la Torre, Beatriz G, Albericio, Fernando, Perdigão, João, Pavan, Fernando Rogério
- Database ID:
- RPEP-13304
Evidence Hierarchy
Read More on RethinkPeptides
Cite This Study
https://rethinkpeptides.com/research/RPEP-13304APA
Roque-Borda, Cesar Augusto; Ramirez Delgado, Oswaldo Julio; Duran Gleriani Primo, Laura Maria; Dyhr, Emma; Sæbø, Ingvill Pedersen; Helgesen, Emily; Booth, James; Franzyk, Henrik; Hansen, Paul R; Morales-Navarrete, Hernan; de la Torre, Beatriz G; Albericio, Fernando; Perdigão, João; Pavan, Fernando Rogério. (2025). Integrating Docking, Dynamics, and Assays to Predict Antimicrobial Peptide Interactions with Mycolic Acid Membranes in Mycobacterium tuberculosis.. ACS measurement science au, 5(6), 981-1000. https://doi.org/10.1021/acsmeasuresciau.5c00126
MLA
Roque-Borda, Cesar Augusto, et al. "Integrating Docking, Dynamics, and Assays to Predict Antimicrobial Peptide Interactions with Mycolic Acid Membranes in Mycobacterium tuberculosis.." ACS measurement science au, 2025. https://doi.org/10.1021/acsmeasuresciau.5c00126
RethinkPeptides
RethinkPeptides Research Database. "Integrating Docking, Dynamics, and Assays to Predict Antimic..." RPEP-13304. Retrieved from https://rethinkpeptides.com/research/roque-borda-2025-integrating-docking-dynamics-and
Access the Original Study
Study data sourced from PubMed, a service of the U.S. National Library of Medicine, National Institutes of Health.
This study breakdown was produced by the RethinkPeptides research team. We analyze and report published research findings without making health recommendations. All interpretations are based solely on the published abstract and study data.