PENDEKATAN COMPUTER-AIDED DRUG DESIGN TERHADAP TURUNAN CARYOPHYLLENE KEMANGI (OCIMUM X AFRICANUM) SEBAGAI INHIBITOR BCL-2
DOI:
https://doi.org/10.31004/jkt.v7i1.55133Keywords:
ADME-Tox, BCL-2, caryophyllene, in silico, kanker lambung, kemangi (Ocimum x africanum)Abstract
Kanker lambung menyebabkan sekitar 700.000 kematian setiap tahun di seluruh dunia dan menempati urutan kedua dalam hal frekuensi. Terapi konvensional menggunakan venetoclax memiliki efek yang spesifik sebagai inhibitor B-Cell Lymphoma (BCL-2), namun sering dilaporkan efek samping neurotropenia, trombositopenia, hingga risiko tumor lysis syndrome (TLS). Minyak atsiri tanaman kemangi (Ocimum x africanum) diketahui memiliki kandungan metabolit sekunder sebagai inhibitor BCL-2. Penelitian ini bertujuan untuk mengevaluasi potensi senyawa turunan caryophyllene minyak atsiri kemangi sebagai kandidat inhibitor BCL-2 pada kanker lambung secara in silico. Penelitian ini menggunakan metode komputasi molecular docking dengan PyRx-AutoDock Vina, visualisasi ikatan residu asam amino dengan BIOVIA Discovery Studio Visualizer, prediksi parameter absorpsi, distribusi, metabolisme, ekskresi (ADME) dengan SwissADME berdasarkan Lipinski’s Rules, dan prediksi toksisitas berdasarkan Cramer Rules dengan ToxTree. Desain senyawa obat baru dari caryophyllene menunjukkan hasil nilai binding affinity -6.4 kkal/mol, Root Mean Square Deviation (RMSD) 1.76 Å, ikatan asam amino yang serupa dengan ligan natif, prediksi ADME sesuai parameter Lipinski’s Rules dan toksisitas sesuai parameter Cramer Rules. Dari penelitian ini yaitu bahwa senyawa baru turunan caryophyllene dapat digunakan dalam pengembangan sebagai kandidat obat oral baru sebagai inhibitor BCL-2, tetapi diperlukan uji lebih lanjut.References
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