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All Journal Indonesian Journal of Pharmaceutical Science and Technology Pharmacon INDONESIAN JOURNAL OF PHARMACY Pharmascience JURNAL BIOLOGI INDONESIA The Indonesian Biomedical Journal JURNAL MANAJEMEN DAN PELAYANAN FARMASI (Journal of Management and Pharmacy Practice) Farmasains : Jurnal Ilmiah Ilmu Kefarmasian Majalah Farmaseutik JSFK (Jurnal Sains Farmasi & Klinis) JFIOnline Jurnal Farmasi Journal of Fundamental and Applied Pharmaceutical Science Molekul: Jurnal Ilmiah Kimia
Arief Nurrochmad
Departement of Pharmacology and Clinical Pharmacy, Faculty of Pharmacy University of Gadjah Mada, Yogyakarta Indonesia
Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Dentistry Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Nursing Public Health

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Journal : Pharmascience

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Integrated LC-HRMS Analysis, Network Pharmacology, and Molecular Docking to Predict the Potential of Syzygium polyanthum in Alleviating Rheumatoid Arthritis Nurlely, Nurlely; Nurrochmad, Arief; Fakhrudin, Nanang; Widyarini, Sitarina
Jurnal Pharmascience Vol 12, No 2 (2025): Jurnal Pharmascience
Publisher : Program Studi Farmasi FMIPA Universitas Lambung Mangkurat

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20527/jps.v12i2.23762

Abstract

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.
Co-Authors Abdul Rohman Agil Novianto, Agil Agung Endro Nugroho Alexxander, . Alexxander, . Andi Suhendi Anggraeni, Nuniek Arief Rahman Hakim Baiq Maylinda Gemantari Dina, Shela Puzi Dirman, Arifin Djoko Wahyono Edy Meiyanto Endang Lukitaningsih Fita Rahmawati Hanafi, Arif Riswahyudi Harjaningsih, Woro Ida Ayu Putu Sri Widnyani Ika Puspitaningrum Ika Puspitasari Imono Argo Donatus, Imono Argo Laras Widawaty Putri Manggo, Tasya Faradillah Marbun, Prajona Mukrinin, Walit Uhkri Muthi Ikawati Nanang Fakhrudin, Nanang Napitupulu, Elfrida Nurlely Nurlely Puji Astuti Rahma, Nazulanita Rahmawati, Adillah Rahmawati, Desty Restia Retno Murwanti Riris Istighfari Jenie Romadhonsyah, Fitra Sitarina Widyarini Subagus Wahyuono Tiaravista, Amanda Gita Titik Nuryastuti Tri Murti Andayani Wahyuddin, Munifah Wahyudi, Danang Tri Wirasti, Wirasti Wisnu Kusuma, Eka Yundari, Yundari