In Silico Investigation Targeting the IL-6/JAK-1/TNF-α Pathway in Rheumatoid arthritis: Matricaria chamomilla L. Compounds.

Chamomile, emphasized as an herbal remedy with healing potential for human health, is used in traditional medicine. In this study, the potential of compounds derived from Matricaria chamomilla L. against IL-6, JAK-1 and TNF- α target proteins associated with rheumatoid arthritis (RA) was compared with known inhibitors. The drug-likeness and ADME/T properties of these compounds were investigated using online tools, and molecular docking and molecular dynamics simulations of the selected structures were examined. IL-6, JAK-1 and TNF- α formed stable complexes with apigenin, quercetin and galaxolide, respectively, demonstrating that these compounds exhibit potential inhibitory activity against RA. This study highlights the therapeutic potential of chamomile components against the key proteins IL-6, JAK-1, and TNF- α associated with rheumatoid arthritis. It emphasizes that apigenin, quercetin, and galaxolide exhibit strong binding properties to these target proteins, with molecular dynamics simulations of quercetin with JAK-1 and galaxolid with TNF- α being reported for the first time. Furthermore, computational analyses demonstrate that these components possess drug-like properties, indicating their potential as anti-inflammatory therapies. [ABSTRACT FROM AUTHOR]