Dermawan, D.; Alotaiq, N. Targeting Cardiovascular Disease Receptors with Antimicrobial Peptides (AMPs): Molecular Docking and Dynamics Insights. Preprints2024, 2024090586. https://doi.org/10.20944/preprints202409.0586.v1
APA Style
Dermawan, D., & Alotaiq, N. (2024). Targeting Cardiovascular Disease Receptors with Antimicrobial Peptides (AMPs): Molecular Docking and Dynamics Insights. Preprints. https://doi.org/10.20944/preprints202409.0586.v1
Chicago/Turabian Style
Dermawan, D. and Nasser Alotaiq. 2024 "Targeting Cardiovascular Disease Receptors with Antimicrobial Peptides (AMPs): Molecular Docking and Dynamics Insights" Preprints. https://doi.org/10.20944/preprints202409.0586.v1
Abstract
Infection-related cardiovascular diseases (CVDs) represent a significant health challenge, necessitating novel therapeutic strategies targeting key receptors involved in inflammation and infection. Antimicrobial peptides (AMPs) offer a promising approach, potentially disrupting pathogenic processes. This study aimed to investigate the efficacy of AMPs as therapeutic agents by examining their interactions with critical CVD-related receptors. A comprehensive computational approach was utilized to assess the interactions between AMPs and receptors associated with CVDs. Molecular docking studies were conducted to evaluate AMP binding to target receptors: ACE2, CRP, MMP9, NLRP3, and TLR4. The top-performing AMPs were further analyzed through 100 ns molecular dynamics (MD) simulations, and their binding affinities were quantified using MM/PBSA calculations. The analysis revealed that Tachystatin, Pleurocidin, and Subtilisin A exhibit strong binding affinities to key CVD-related receptors, including ACE2, CRP, and MMP9. These AMPs demonstrated the potential for disrupting receptor-peptide interactions critical to infection and inflammation. MD simulations confirmed the stability of AMP-receptor complexes, with MM/PBSA calculations showing significant binding energies. Future directions include conducting in vitro and in vivo studies to validate the therapeutic efficacy and safety of these AMPs in clinical settings.
Medicine and Pharmacology, Medicine and Pharmacology
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