همایش ملی بیوانفورماتیک ایران

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

Exploring the anti-inflammatory potential of the silymarin against IL-17A: in silico molecular docking

نویسندگان :

Tooba Abdizadeh¹

1- Clinical Biochemistry Research Center, Basic Health Sciences Institute, Shahrekord University of Medical Sciences, Shahrekord, Iran

کلمات کلیدی :

Inflammation،Silymarin،IL-17A،Molecular docking

چکیده :

Inflammation plays a major role in maintaining overall health and is caused by pathogens, damaged cells, and toxic compounds, lead to a variety of illnesses, including atherosclerosis, diabetes, rheumatoid arthritis, and several other fatal conditions (Jabbar and Irfan, 2024). IL-17 as an important pathogenic pathway in inflammation, therefore, promising therapeutic strategies focus on targeting IL-17A, which has led to the identification of effective inhibitors (Alvarez-Coiradas and Munteanu, 2020). The present study aimed to evaluate silymarin as a potential anti-inflammatory agent using in silico methods. Docking studies were performed with Auto Dock Vina in PyRX software and IL-17A protein with PDBID: 5HI4 and silymarin ligand were used for docking studies. The crystal structure of IL-17 (PDB ID: 5HI4) was obtained from the RCSB PDB database and silymarin retrieved Pubchem and converted into PDB format by Chem 3D software. The Docking results showed that silymarin had a strong binding affinity within the same pocket as the co-crystallized ligand for inhibiting IL-17A. Silymarin interacted with Try67 and Gln94 amino acid residues in IL-17A by creating hydrogen bonds and hydrophobic interactions with Ile66, Val65, Leu97, Pro63, and Leu112 amino acids. Therefore, silymarin can interact with IL-17A to reduce inflammation, making it a potential therapeutic strategy to improve inflammation after more studies.