PREDIKSI PROFIL FARMAKOKINETIK DAN TOKSISITAS SENYAWA STILBENOID MENGGUNAKAN pkCSM
DOI:
https://doi.org/10.51574/illea.v2i2.4945Keywords:
Stilbenoid, pkCSM, Farmakokinetik, Toksisitas, ADMETAbstract
Stilbenoid merupakan kelompok senyawa fenolik bahan alam yang memiliki beragam aktivitas biologis, namun pengembangannya sebagai kandidat obat memerlukan evaluasi farmakokinetik dan keamanan. Penelitian ini bertujuan memprediksi profil farmakokinetik dan toksisitas senyawa stilbenoid menggunakan pendekatan komputasi. Objek penelitian berupa 15 senyawa stilbenoid alami dan turunannya, yaitu Resveratrol, Pterostilbene, Piceatannol, Oxyresveratrol, Pinosylvin, Gnetol, Rhapontigenin, Isorhapontigenin, Dihydroresveratrol, Trans-stilbene, Trimethoxystilbene, Tetramethoxystilbene, Gnetin C, Ampelopsin A, dan Hopeaphenol. Struktur senyawa diperoleh dari PubChem dalam format SMILES, kemudian dianalisis menggunakan pkCSM untuk memprediksi parameter absorpsi, distribusi, metabolisme, ekskresi, dan toksisitas (ADMET). Hasil menunjukkan seluruh senyawa memiliki absorpsi usus tinggi (>85%). Senyawa monomer seperti Pterostilbene, Pinosylvin, dan Trans-stilbene menunjukkan permeabilitas membran, distribusi jaringan, serta penetrasi blood-brain barrier yang lebih baik dibandingkan stilbenoid oligomer. Semua senyawa diprediksi sebagai inhibitor CYP3A4, sedangkan tidak menghambat CYP2D6. Stilbenoid monomer umumnya memiliki clearance lebih tinggi dibandingkan oligomer. Sebagian besar senyawa tidak hepatotoksik dan tidak menyebabkan sensitisasi kulit, meskipun beberapa menunjukkan prediksi mutagenisitas positif. Disimpulkan bahwa Pinosylvin, Piceatannol, dan Pterostilbene merupakan kandidat paling potensial untuk pengembangan lanjutan berdasarkan keseimbangan profil farmakokinetik dan keamanan awal.
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