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ANALISIS IN SILICO PROFIL FISIKOKIMIA DAN ADMET FLAVONOID DAUN BUAS-BUAS (Premna serratifolia L.)
Abstract
Daun buas-buas (Premna serratifolia L.) mengandung flavonoid yang diduga memiliki kemampuan menghambat alpha-glukosidase. Penelitian ini mengevaluasi centaureidin, chrysin, kaempferide, pectolinarigenin, tricin, dan casticin secara in silico dengan acarbose sebagai senyawa pembanding. Data struktur, Canonical SMILES, rumus molekul, massa molekul, XLogP, donor ikatan hidrogen, akseptor ikatan hidrogen, dan ikatan rotasi dikumpulkan dari PubChem. Label aktivitas yang tersedia dianalisis melalui kompilasi PASS Online, sedangkan informasi toksisitas akut dan endpoint toksikologi diperoleh dari data ProTox. Format keluaran pkCSM disiapkan sebagai lembar validasi farmakokinetik. Keenam flavonoid mempunyai massa molekul 254,24 sampai 374,30 g/mol, XLogP 1,7 sampai 3,1, dua sampai tiga donor ikatan hidrogen, serta empat sampai delapan akseptor ikatan hidrogen. Seluruh flavonoid memenuhi aturan lima Lipinski tanpa pelanggaran, sedangkan acarbose melanggar tiga kriteria. Prediksi ProTox mengelompokkan enam flavonoid ke dalam kelas toksisitas V dengan LD50 3919 sampai 5000 mg/kg. Acarbose berada pada kelas IV dengan LD50 2000 mg/kg. Hasil docking terdahulu menempatkan casticin, tricin, dan centaureidin sebagai kandidat utama pada tiga struktur alpha-glukosidase. Akan tetapi, sumber yang tersedia belum mencantumkan nilai Pa dan Pi dari PASS Online serta angka hasil pkCSM. Analisis tersebut perlu dijalankan ulang dan diverifikasi sebelum naskah diajukan ke jurnal. Berdasarkan integrasi data yang tersedia, casticin, tricin, dan centaureidin layak diprioritaskan untuk pengujian ADMET serta validasi eksperimental lanjutan.
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DOI: https://doi.org/10.33085/jdf.v10i3.7061
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