In silico targeting of interleukin-6 by natural compounds

Abstract

Rheumatoid arthritis an autoimmune disorder affecting many tissues and organs, is a challenging prospect in terms of treatment. Our work is looking into finding lead compound of natural origin against IL-6, an important cytokine having a profound role in pathogenesis of rheumatoid arthritis. For this purpose we have targeted the active site (ARG 179) of IL-6 using IBS database having 48531 natural compounds. Computer aided drug designing methods of virtual screening and in silico ADME/Tox helped us to limit our study of mole -cular docking to selected few for an atomic insight into their binding modes. The molecular docking analysis helped us to propose five possible drugs, out of which one compound (Chem. ID 10465) margaric acid is an edible fatty acid and exhibited good binding affinity with the active site of IL-6, thus making it a good starting point for developing drug for treatment of arthritis.