In silico Analysis
of Bioactive Compounds from Pithecellobium dulce: A Promising Approach for Targeting
Proteins in Rheumatoid Arthritis
Dongre Nilima, Tungal Soumya and Parvatikar Prachi
Res. J. Biotech.; Vol. 20(2); 164-172;
doi: https://doi.org/10.25303/202rjbt1640172; (2025)
Abstract
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.
