Prediksi Potensi Senyawa Aktif Daun Kratom (Mitragyna speciosa) sebagai Kandidat Antiinflamasi melalui Pendekatan Molecular Docking terhadap COX-1, COX-2, TNF-α, dan IL-1β
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Inflamasi merupakan komponen penting dalam berbagai kondisi patologis, sedangkan keterbatasan terapi antiinflamasi yang tersedia saat ini mendorong pencarian kandidat terapi dengan keragaman struktur yang lebih luas. Mitragyna speciosa Korth. mengandung alkaloid indol bioaktif, terutama mitraginin dan 7-hidroksimitraginin, yang telah dikaitkan dengan efek antiinflamasi. Penelitian ini mengevaluasi prediksi afinitas pengikatan dan profil interaksi ligan-protein mitraginin serta 7-hidroksimitraginin terhadap empat target yang berperan dalam inflamasi, yaitu cyclooxygenase-1 (COX-1), cyclooxygenase-2 (COX-2), interleukin-1 beta (IL-1β), dan tumor necrosis factor-alpha (TNF-α), menggunakan molecular docking. Struktur protein diperoleh dari Protein Data Bank dengan PDB ID 1EQG, 3LN1, 5R87, dan 3EWJ. Preparasi protein dan ligan serta visualisasi interaksi dilakukan menggunakan Discovery Studio Visualizer, docking dilakukan menggunakan PLANTS, sedangkan validasi protokol dilakukan melalui redocking dan analisis root mean square deviation (RMSD) menggunakan Molegro Molecular Viewer. Seluruh protokol memenuhi kriteria penerimaan RMSD yang telah ditetapkan, yaitu ≤2,0 Å, dengan nilai 1,57 Å untuk COX-1, 0,77 Å untuk COX-2, 1,36 Å untuk IL-1β, dan 0,55 Å untuk TNF-α. Pada masing-masing target protein, 7-hidroksimitraginin menunjukkan skor prediksi yang paling menguntungkan di antara alkaloid uji terhadap COX-1 dan COX-2 (masing-masing −17,39 dan −19,56 kkal/mol), sedangkan mitraginin menunjukkan skor prediksi yang lebih menguntungkan terhadap IL-1β dan TNF-α (masing-masing −16,72 dan −20,42 kkal/mol). Hasil ini menunjukkan pola pengikatan yang bergantung pada target dan memberikan dasar komputasional untuk evaluasi struktural, farmakokinetik, serta eksperimental lebih lanjut terhadap kedua alkaloid sebagai kandidat antiinflamasi potensial.
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