Integrated LC-HRMS Analysis, Network Pharmacology, and Molecular Docking to Predict the Potential of Syzygium polyanthum in Alleviating Rheumatoid Arthritis
DOI:
https://doi.org/10.20527/jps.v12i2.23762Keywords:
Bay Leaf, Inflammation, Autoimmune Disease, Cyclooxygenase 2, Treatment OutcomeAbstract
Rheumatoid arthritis (RA) adalah penyakit autoimun kronis dengan hasil terapi yang terbatas dan efek samping yang signifikan terkait dengan pengobatan saat ini. Studi ini menggunakan LC–HRMS, farmakologi jaringan, dan docking molekuler untuk menganalisa senyawa bioaktif dan mekanisme dasar Syzygium polyanthum sebagai terapi komplementer potensial untuk RA. Ekstrak diperoleh dengan metode maserasi menggunakan etanol 90% selama 2x24 jam Profiling metabolit menggunakan LC–HRMS mengidentifikasi tujuh senyawa kandidat dengan kelimpahan relatif lebih dari 1%, di mana 2,6-dimethylquinoline memiliki kelimpahan paling tinggi (5,77%). Farmakologi jaringan mengungkapkan 121 target tumpang tindih antara target RA dan senyawa-senyawa ini, dengan PTGS2 dan MAPK14 dipilih untuk docking molekuler terhadap tiga ligan representatif: 2,6-dimethylquinoline, 6-methylquinoline, dan myricetin. Myricetin menunjukkan afinitas ikatan terkuat terhadap PTGS2 dan MAPK14, dengan energi ikatan masing-masing –8,915 dan –7,849 kcal/mol. Studi menemukan bahwa ekstrak etanol S. polyanthum (EESP) memiliki potensi terapeutik untuk mengurangi inflamasi pada RA. Kata Kunci: Daun Salam, Inflamasi, Penyakit Autoimun, Siklooksigenase 2, Hasil Terapi  Abstract Rheumatoid arthritis (RA) is a chronic autoimmune disease with limited therapeutic outcomes and considerable adverse effects associated with current treatments. This study employed LC–HRMS, network pharmacology, and molecular docking to investigate the bioactive compounds and underlying mechanisms of Syzygium polyanthum as a potential complementary therapy for RA. The extract was obtained by maceration using 90% ethanol for 2x24 hours. Metabolite profiling by LC–HRMS identified seven candidate compounds with relative abundance greater than 1%, of which 2,6-dimethylquinoline was the most abundant (5.77%). Network pharmacology revealed 121 overlapping targets between RA and these compounds, with PTGS2 and MAPK14 selected for molecular docking against three representative ligands: 2,6-dimethylquinoline, 6-methylquinoline, and myricetin. Myricetin exhibited the strongest binding affinity to PTGS2 and MAPK14, with binding energies of –8.915 and –7.849 kcal/mol, respectively. These findings suggest that S. polyanthum ethanol extract (EESP) possesses therapeutic potential in attenuating RA-related inflammation.References
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