Perbandingan Uji Afinitas Reseptor Estrogen terhadap Bisphenol-A dan Phloroglucinol dari Sargassum duplicatum dengan Metode In silico
Abstract
Abstract. Polycarbonate (PC) is used in producing plastic drinking bottles and known has residue classified as endocrine disrupting chemicals (EDCs), it is bisphenol-A (BPA). BPA releases as a result of bottle heating, the residues acumulated in body and causes breast cancer. Breast cancer is a result of BPA invading breast cancer cells by conquering estrogen receptor (ER). Phloroglucinol is an oligomer of phlorotannin classified as phenolic compounds and stated as anti-cancer. Phloroglucinol is isolated from brown algae Sargassum duplicatum. This research will be comparing affinity between ER to BPA and phloroglucinol by computer based methods (In silico). Two dimensional structure of BPA and ploroglucinol are illustrated using ChemDraw Ultra 12.0 program and optimized into three dimensional structure using Chem3D Pro 12.0 program. ER structure is downloaded from Protein Data Bank (PDB) (www.rcsb.org), and ER code (PDB ID : 3OLS). BPA and phloroglucinol are docked using ArgusLab® program. The result of docking shows affinity value (ΔG) Phloroglucinol with ER -6,91549 kkal/mol and BPA with ER -8,41162 kkal/mol. Lowest ΔG value found in phloroglucinol, has a potential as anti-cancer drug for breast cancer. Affinity comparison datas are visualized in three-dimensional structure using Discovery Studio 2016 Client program.
Abstrak. Polycarbonate (PC) merupakan bahan yang digunakan dalam pembuatan botol minuman plastik dan diketahui memiliki senyawa residu yang tergolong endocrine disrupting chemicals (EDCs), yaitu bisphenol-A (BPA). BPA lepas akibat proses pemanasan pada botol, sehingga residu terakumulasi di dalam tubuh dan menyebabkan penyakit kanker payudara. Kanker payudara diakibatkan senyawa BPA menginvasi sel-sel kanker payudara dengan cara menguasai estrogen receptor (ER). Phloroglucinol merupakan oligomer penyusun phlorotannin yang merupakan kelompok senyawa fenolik dan dinyatakan sebagai antikanker. Phloroglucinol merupakan senyawa hasil isolasi dari alga coklat jenis Sargassum duplicatum. Pada penelitian ini akan dibandingkan afinitas ER terhadap BPA dan phloroglucinol dengan metode berbasis komputasi (In silico). Struktur dua dimensi BPA dan phloroglucinol digambar menggunakan program ChemDraw Ultra 12.0 dan dioptimasi menjadi struktur tiga dimensi menggunakan program Chem3D Pro 12.0. Struktur ER diunduh dari Protein Data Bank (PDB) (www.rcsb.org), dengan kode reseptor estrogen (PDB ID : 3OLS). Senyawa BPA dan phloroglucinol di-docking dengan menggunakan program ArgusLab®. Hasil docking menunjukkan bahwa nilai energi bebas ikatan (ΔG) Phloroglucinol dengan ER -6,91549 kkal/mol dan BPA dengan ER -8,41162 kkal/mol. Nilai ΔG yang paling kecil terdapat pada phloroglucinol, sehingga sangat berpotensi untuk dijadikan obat antikanker payudara. Data pembandingan afinitas divisualisasi dalam bentuk gambar tiga dimensi menggunakan program Discovery Studio 2016 Client.
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DOI: http://dx.doi.org/10.29313/.v0i0.5853
