Studi Molecular Docking dan Molecular dynamic dalam Penelusuran Senyawa Aktif Tapak Liman (Elephantopus scaber) sebagai Antiinflamasi

Abstract

Inflammation is an immune system response to harmful stimuli; however, prolonged inflammation can contribute to the development of various diseases such as diabetes, atherosclerosis, asthma, cancer, and autoimmune disorders. Tapak liman (Elephantopus scaber) is a medicinal plant with potential anti-inflammatory properties. This study aimed to identify active compounds from E. scaber and predict their anti-inflammatory mechanisms using a computational approach. Secondary metabolites of E. scaber were collected from literature and databases, followed by compound selection based on predicted anti-inflammatory activity using PASS Online and Lipinski’s Rule of Five. Molecular interactions were analyzed using molecular docking against cyclooxygenase-2 (COX-2) and lipoxygenase as target proteins, and the stability of the complexes was evaluated through molecular dynamics simulations. The results indicated that secondary metabolites of E. scaber, including sesquiterpenes, flavonoids, phenols, and steroids, were predicted to possess anti-inflammatory activity. Docking studies revealed the highest binding affinities for the COX-2–scabertopinolide H and lipoxygenase–ursolic acid complexes, supported by interactions with key amino acid residues of each protein. Molecular dynamics simulations confirmed the structural stability of both complexes based on RMSD and radius of gyration values, although fluctuations in several surface residues were observed according to RMSF analysis. These findings suggest that active compounds from E. scaber have potential as anti-inflammatory agent candidates.