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Rheumatoid arthritis (RA) is one of the major disorders in an autoimmune category and it is caused due to body's own defense system with respect to self-recognizing as foreign entities. Cytokines play an important role in starting any particular immune response against foreign bodies which further leads to inflammation. Messengers involved in these disorders have opened a window for the development of new therapies and drug molecules. In this current study, we have explored, specifically the role of IL-6 in RA and interaction of novel drug molecules on the basis of few features namely interaction energies, similarity index of drugs and different poses. The ligands such as CF-101, HCV-086, Raltitrexed were shown to be exhibited more potent inhibitory role against IL-6 protein. The docked poses of these ligands corresponds perfectly at the active site with the maximum possibilities of H-bonds interactions, for instance the energy values of H-bonds of Adenosine, OPC-6535, Calanolide, Aleglitazor and (2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino] propanamide is -100.107 kJ mol−1, -129.06 kJ mol−1, -93.454 kJ mol−1, -122.039 kJ mol−1 and -90.139 kJ mol−1, respectively. Thus, this study highlights the use of ligands as a potential inhibitor of IL-6 protein and acts as effective multi-targeting drugs against RA and diseases associated with it. [ABSTRACT FROM AUTHOR]