همایش ملی بیوانفورماتیک ایران

صفحه اصلی / 4th international edition and 13th Iranian Conference on Bioinformatics

High throughput screening of Plant-Derived Antimicrobial Peptides: A Peptide-Protein Docking Study Against Pathogenic Bacterial

نویسندگان :

Parisa Imeni¹ Milad Darejeh²

1- Master of Biotechnology, Univercity of Tehran, Tehran, Iran 2- Research and Development manager of ‘Zarattar novin pharmed Iranian’ Company, Tehran, Iran

کلمات کلیدی :

Antimicrobial peptides،plant-derived AMPs،protein-protein docking

چکیده :

Antimicrobial resistance poses a significant threat to global health, leading to high morbidity and mortality. The misuse of antibiotics has accelerated the emergence of multidrug-resistant bacterial strains, which have developed resistance through mechanisms such as protein alteration, enzymatic degradation, and changes in membrane permeability. This situation has created an urgent need for new, effective, and less toxic antimicrobial agents. Antimicrobial peptides (AMPs) have grabbed attention due to their broad-spectrum activity and fewer side effects. These peptides are a crucial component of plant innate immunity, protecting against microbial infections. AMPs exhibit structural and functional diversity, enhancing their antimicrobial activity, microbial cell selectivity, and immunomodulatory properties. This makes them promising candidates for developing new therapies (Mustafa and Mehmood, 2022). The study analyzed the binding interactions and binding patterns of selected 35 plant-drived AMPs which obtained from Literature review and PlantPepDB web server, with 3 multidrug-resistant bacterial strains: Mycobacterium tuberculosis, Helicobacter pylori and methicillin-resistant Staphylococcus. The binding interactions were validated by ClusPro (protein-protein docking) and HADDOCK 2.4 web servers, confirming the specific docking and results have analyzed with PDBsum Generate server (Yating and Huang,2021, Patil and Goswami, 2020, Görgüç and Gençdağ, 2020). Among 35 selected AMPs in this study, Cysteine-rich antifungal protein 2 (Bn-AFP2), Antibacterial napin and So-D6 (Defensin), exhibited the ten best scores and binding patterns for all 3 bacterial strains targets. So-D6 (Defensin) exhibited the strongest interactions with penicillin-binding protein 2a of methicillinresistant Staphylococcus aureus (with a docking score of -1042), with glucose-1-phosphate thymidylyltransferase of Mycobacterium tuberculosis H37Rv (with a docking score of -1211), and with oxygen-insensitive NADPH nitroreductase of Helicobacter pylori (with a docking score of -1234). The findings suggest that plant-derived AMPs could serve as natural alternatives to synthetic antibiotics, offering a promising solution to combat multidrug-resistant bacterial infections. Molecular dynamics simulations is needed to validate docking results and further studies are required to fully evaluate the efficacy of these peptides in vivo and to explore their mechanisms of action in more detail.