Molecular Modeling Guided Drug Designing for the Therapeutic Treatment of Rheumatoid Arthritis

Rheumatoid arthritis (RA) is a systemic inflammatory disorder that can cause destructive joint disease, significant disability, and increased mortality. RA the most frequent of all chronic diseases, its prevalence frequency in Pakistan 1.6 per thousand people. Different cytokines receptors were involved triggering RA, including interleukin-6 (ILR-6), major histocompatibility complex (MHC) antigen human leukocyte (HLA-DR) receptor, CD20. Several studies illustrated as an inherent immune response triggered due to “shared epitope.” Therefore, involvement these (IL-6, HLA-DR, CD20) leads neurological, ocular, respiratory, cardiac, skin, hematological manifestations have been considered potential therapeutic target for drug design. Various herbal, natural, synthetic source inhibitors (IL-6), (HLA-DR), CD20 studied reported previously. Reported are compared elucidate best inhibitor clinical trials, leading orally active drug. In this study, computer-aided designing approach disclosed based on their distinct binding affinity. Moreover, suitability was carried out using Lipinski’s rule by considering adsorption, distribution, metabolism, excretion (ADME) ligands. Results elucidated “calycosin 7-O-glucoside” “angeliferulate” putative ligands IL-6 respectively. However, pharmacokinetic properties (ADMET) revealed angeliferulate effete ligand biological system calycosin 7-O-glucoside. Based docking, toxicity profiling or pharmacokinetics, MD simulation stability, study highlights inhibit activity pivotal (IL6, humans. After resultant could be agents development against RA.