Profil senyawa bioaktif ekstrak etanol Grewia koordersiana Burret dan prediksi potensi hepatoprotektif secara in silico
DOI:
https://doi.org/10.24246/juses.v9i2p162-172Keywords:
ADMET, Grewia koordersiana Burret, Hepatoprotektif, Grewia koordersiana, Burret; UPLC-QTOF-MS/MS; molecular docking; CYP2E1; hepatoprotektif; ADMET, UPLC-QTOF-MS/MSAbstract
Grewia koordersiana Burret merupakan salah satu tanaman yang berpotensi sebagai sumber senyawa bioaktif dengan aktivitas hepatoprotektif. Penelitian ini bertujuan mengidentifikasi senyawa bioaktif dalam ekstrak etanol kulit batang G. koordersiana Burret; mengevaluasi potensi interaksinya terhadap protein Cytochrome P450 2E1 (CYP2E1) melalui molecular docking; serta memprediksi sifat farmakokinetik dan toksisitas secara in silico. Identifikasi senyawa dilakukan menggunakan UPLC-QTOF-MS/MS, sedangkan molecular docking dilakukan terhadap protein CYP2E1 (PDB ID: 3E6I). Prediksi drug-likeness dianalisis menggunakan SwissADME, sementara profil ADMET dan toksisitas diprediksi menggunakan pkCSM dan ProTox-3. Hasil analisis UPLC-QTOF-MS/MS berhasil mengidentifikasi 15 senyawa bioaktif yang termasuk dalam golongan alkaloid, flavonoid, fenolik, steroid, aminoglikosida, triterpenoid, lipid, alkaloid steroidal, dan glikosfingolipid. Hasil molecular docking menunjukkan bahwa seluruh ligan membentuk ikatan hidrogen dan/atau interaksi hidrofobik dengan residu asam amino, meliputi ARG100, ARG126, ARG127, THR303, ALA299, LEU130, LEU368, CYS437, ALA438, LEU442, ARG435, dan PRO429. Hasil prediksi SwissADME menunjukkan bahwa helenalin dan senyawa nomor 11 memenuhi seluruh kriteria Lipinski sehingga berpotensi sebagai kandidat obat oral. Analisis ADMET mengindikasikan bahwa sebagian besar senyawa memiliki profil absorpsi, distribusi, metabolisme, dan ekskresi yang cukup baik, tidak bersifat mutagenik maupun hepatotoksik, serta didominasi oleh tingkat toksisitas rendah hingga sedang. Studi ini menyimpulkan bahwa ekstrak etanol kulit batang G. koordersiana Burret mengandung beragam senyawa bioaktif yang berpotensi sebagai inhibitor CYP2E1 dan bersifat hepatoprotektif. Penelitian lanjutan secara in vitro dan in vivo diperlukan untuk mengonfirmasi aktivitas biologis dan keamanan senyawa tersebut.
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