INTEGRATED NETWORK PHARMACOLOGY AND MOLECULAR DOCKING BASED IDENTIFICATION OF ANTI RHEUMATOID ARTHRITIS POTENTIAL OF LANTANA CAMARA

Abstract

Aim and Objectives: This study aimed to elucidate the potential anti-rheumatoid arthritis mechanisms of Lantana camara L. using an integrated approach combi-ning LC–HRMS, network pharmacology, and molecular docking.

Methods: From the methanolic extract of L. camara, 83 compounds were identified. Among these, 17 met the drug likeness criteria and were selected for further investigation. Target prediction and disease gene integration revealed 15 overlapping targets associated with RA. Protein-protein interaction (PPI) network analysis and functional enrichment analysis were performed to identify hub targets and key pathways. Molecular docking was then conducted to evaluate binding affinities of selected compounds.

Results: PPI network analysis identified key hub targets such as IL6, APP, MMP2, ITGB2, PLAU, MMP14, TTR, and MPO. Functional enrichment analysis showed significant involvement in the IL-17 signalling pathway. Molecular docking revealed that Compound 19 had the strongest binding affinity to MMP2 (−9.069 kcal/mol), outperforming aspirin, and exhibited binding energy comparable to prednisolone against IL-6 with a greater number of hydrogen bond interactions. Compound 12 also showed notable interactions, albeit with lower affinity.

Conclusion: Compound 19 emerged as a promising multi-target candidate with potential anti-RA activity through modulation of key inflammatory mediators, including IL-6, MMP2, and MPO. These findings support the traditional use of L. camara in rheumatism and highlight its potential as a source of novel anti-inflammatory agents. Further experimental validation is needed. The docking protocol was validated by redocking the native ligand (RMSD < 2.0 Å). Although these in silico findings are promising, experimental validation using in vitro enzyme inhibition assays and in vivo RA animal models is required to confirm the therapeutic potential of Compound 19.

               

Peer Review History:

Received 18 February 2026;   Reviewed 6 March 2026; Accepted  9 April; Available online 15 May 2026

Academic Editor: Dr. Ahmad Najib, Universitas Muslim Indonesia,  Indonesia, [email protected]

Reviewers:

Prof. Hassan A.H. Al-Shamahy, Sana'a University, Yemen, [email protected]

Sarfaraz Ahmed, Global Institute of Pharmaceutical Education and Research, Kashipur, Uttarakhand, India, [email protected]