Exploring the anti-inflammatory potential of the silymarin against IL-۱۷A: in silico molecular docking

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. IL-۱۷ as an important pathogenic pathway in inflammation, therefore, promising therapeutic strategies focus on targeting IL-۱۷A, which has led to the identification of effective inhibitors. 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-۱۷A protein with PDBID: ۵HI۴ and silymarin ligand were used for docking studies. The crystal structure of IL-۱۷ (PDB ID: ۵HI۴) was obtained from the RCSB PDB database and silymarin retrieved by Pubchem and converted into PDB format by Chem ۳D software. The Docking results showed that silymarin had a strong binding affinity within the same pocket as the co-crystallized ligand for inhibiting IL-۱۷A. Silymarin interacted with Try۶۷ and Gln۹۴ amino acid residues in IL-۱۷A by creating hydrogen bonds and hydrophobic interactions with Ile۶۶, Val۶۵, Leu۹۷, Pro۶۳, and Leu۱۱۲ amino acids. Therefore, silymarin can interact with IL-۱۷A to reduce inflammation, making it a potential therapeutic strategy to improve inflammation after more studies.

کلیدواژه ها:

inflammation ، Silymarin ، IL-۱۷A ، molecular docking