GC-MS identified bioactive compounds of Urena lobata L. demonstrate anti–inflammatory and immunomodulatory potentials against rheumatoid arthritis: An in silico, in vitro and in vivo evaluation

Rheumatoid arthritis (RA) is a chronic and disabling multisystem disease that progresses over time, leading to pain, swelling, and stiffness in the synovial joints. The specific cause of RA is not fully understood, but it is classified as a systemic autoimmune disorder. This study evaluated the anti-rheumatoid activities of bioactive compounds from the leaf extract of Urena lobataL through in silico predictions. We studied the leaf of Urena lobata L. and analyzed its ethyl-acetate-based leaf extract using GC-MS, detected potential compounds against target proteins, and performed docking by chimera with Lipinski rule and ADME validation by SwissADME analysis. In the GC-MS analysis, we identified 42 compounds of which 34 were first-time reporting, and many of them with significant biological activities. Squalene and Heptadecane, 2,6,10,15-tetramethyl- were identified as potential lead compounds in our docking analysis against TNF-alpha and COX-2, and squalene was found most suitable compound compared to Heptadecane, 2,6,10,15-tetramethyl-, because Heptadecane, 2,6,10,15-tetramethyl- was detected as P-glycoprotein (Pgp) substrate. In in vivo confirmation we found that Paw volume, Cytokine TNF-alpha, and IL-6 have confirmed the efficacy of extract of U. lobata in rats against Rheumatoid arthritis.