STUDI IN SILICO POTENSI ANTI KANKER SENYAWA TURUNAN KUMARIN TERHADAP PROTEIN BCL-2
Keywords:
Kumarin, Kanker, Bcl-2, DockingAbstract
Mutasi pada protein anti-apoptosis BCL-2 merupakan salah satu penyebab terjadinya kanker payudara. Beberapa studi in vitro telah menunjukkan bahwa Eupatorium triplinerve Vahl, yang mengandung flavonoid, timohidrokuinon, terpenoid, karoten, vitamin C, stigmasterol, dan kumarin memiliki efek sitotoksik terhadap sel kanker payudara. Kumarin telah dilaporkan oleh berbagai penelitian berperan dalam berbagai jalur penghambatan terjadinya kanker. Tujuan penelitian ini adalah untuk melakukan dan menilai docking dari turunan senyawa kumarin yang terdapat pada tanaman Eupatorium triplinerve Vahl, yakni ayapanin dan ayapin, terhadap protein BCL-2. Docking dilakukan dengan menggunakan program command Autodock Vina pada personal computer (PC) dengan sistem operasi Windows 10 64-bit. Struktur protein BCL-2 dengan kode PDB 6QGG diunduh dari RCSB Protein Data Bank dan struktur 3D dari ayapanin dan ayapin diambil dari situs PubChem. Proses moleculer docking dilakukan secara bertahap dari penyiapan ligan dan protein, validasi metode docking, proses docking, hingga analisis data. Energi ikatan yang diperoleh dari docking antara senyawa ayapanin dan ayapin terhadap protein BCL-2 adalah -6.3 kcal/mol dan -6.9 kcal/mol dibandingkan dengan energi ikatan ligan bawaan, yakni -10.3 pada kantung aktif yang sama. Dengan demikian, ayapanin dan ayapanin memiliki potensi sebagai senyawa inhibitor protein anti-apoptosis BCL-2.
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