Prediksi Komputasi Toxicity Nuclear Receptor Signalling Pathways dan Toxicity Targets Obat Ibuprofen Piconol Menggunakan Pendekatan In Silico
Authors
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Fendy Prasetyawan
Prodi Pendidikan Profesi Apoteker, Fakultas Ilmu Kesehatan, Universitas Kadiri
Competing InterestsFarmasi
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Yuneka Saristiana
Prodi Pendidikan Profesi Apoteker, Fakultas Ilmu Kesehatan, Universitas Kadiri
Competing Interests
Farmasi
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M Wahyu Ariawan
Prodi Farmasi, Fakultas Farmasi, Universitas Mulawarman
Competing Interests
farmasi
-
Chandra Arifin
Prodi D3 Farmasi, Akademi Kesehatan Arga Husada
Competing Interests
Farmasi
-
Abd Rofiq
Prodi D3 Farmasi, Akademi Kesehatan Arga Husada
Competing Interests
Farmasi
-
Herman Herman
Prodi S1 Farmasi, Fakultas Ilmu Kesehatan, Universitas Kadiri
Competing Interests
Farmasi
-
Anis Akhwan Dhafin
Prodi S1 Farmasi, Fakultas Ilmu Kesehatan, Universitas Kadiri
Competing Interests
Farmasi
DOI:
https://doi.org/10.64595/jmpb.122026.735Keywords:
Ibuprofen Piconol; in silico; Toxicity Nuclear Receptor Signalling Pathways; Toxicity Targets; ProToxAbstract
Evaluasi toksisitas merupakan tahapan penting dalam pengembangan obat untuk mengidentifikasi potensi efek samping sejak tahap awal. Pendekatan in silico menawarkan metode yang cepat dan efisien dalam memprediksi profil keamanan suatu senyawa berdasarkan struktur kimianya. Penelitian ini bertujuan memprediksi Toxicity Nuclear Receptor Signalling Pathways dan Toxicity Targets dari Ibuprofen Piconol menggunakan platform ProTox. Penelitian ini merupakan studi deskriptif dengan pendekatan in silico. Struktur molekul Ibuprofen Piconol diperoleh dari PubChem dalam format SMILES dan dianalisis menggunakan ProTox. Parameter yang dievaluasi meliputi aktivitas terhadap reseptor nuklir Tox21 serta protein target yang berpotensi berkaitan dengan toksisitas. Seluruh parameter Toxicity Nuclear Receptor Signalling Pathways diprediksi inactive, meliputi AhR, AR, AR-LBD, Aromatase, ER, ER-LBD, dan PPAR-γ, dengan probabilitas 0,79–0,99. Analisis Toxicity Targets mengidentifikasi Amine Oxidase A (Average Pharmacophore Fit 44,54%) dan Prostaglandin G/H Synthase 1 (68,76%) dengan nilai Average Similarity Known Ligands sebesar 0%. Ibuprofen Piconol menunjukkan potensi toksisitas yang relatif rendah terhadap jalur pensinyalan reseptor nuklir. Target toksisitas yang teridentifikasi lebih mencerminkan mekanisme farmakologis dibandingkan mekanisme toksik, sehingga mendukung profil keamanan awal senyawa. Namun, validasi melalui penelitian in vitro dan in vivo masih diperlukan.
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