In silico Analysis of Bioactive Compounds from Pithecellobium dulce: A Promising Approach for Targeting Proteins in Rheumatoid Arthritis

Rheumatoid Arthritis (RA) is a chronic autoimmune disorder that causes joint and bone destruction, severe pain, stiffness and disability, decreasing the quality of life for those affected. The study evaluated Pithecellobium dulce as a potential RA treatment using in silico analysis. Pithecellobium dulce's key bioactive components were tested for their ability to suppress rheumatoid arthritis (RA). Molecular binding experiments were carried out, evaluating their interactions with the new RA target proteins IkBα and MMP1, as well as their drug-likeness and toxicity. To investigate the efficacy and safety of bioactive compounds in the treatment of RA, molecular dynamics (MD) simulations were performed using IMOD software. The selected compounds, assessed through ADMET analysis, exhibited favourable drug-like properties like low toxicity. Additionally, molecular docking demonstrated strong binding energy with the target proteins. Further, MD simulations confirmed the stability and efficacy of the compound-protein complexes. These findings suggest that the bioactive compounds have potential therapeutic value. However, further in vivo and in vitro studies are necessary to determine its effectiveness and to validate its pharmacological activity conclusively.