Optimasi Perbandingan Uji Afinitas dan Toksisitas Bahan Baku Plastik Bisphenol-A dan Phloroglucinol dari Sargassum duplicatum terhadap Reseptor Estrogen dengan Metode In silico

Abstract

Abstract. Bisphenol-A is one of the Endocrine Disrupting Chemicals (EDCs) found in plastic raw materials, one of which is polycarbonate (PC). BPA is released from the polymer due to the heating process on the packaging, so that the residue accumulates in the body and invades breast cells by controlling the estrogen receptor (ER) and causing breast cancer. Phloroglucinol has the potential to fight the growth of breast cancer cells. This study was conducted to compare the affinity of ERβ to BPA and phloroglucinol using themethod In silico. ERβ macromolecules downloaded from Protein Data Bank (PDB) (www.rcsb.org) with code (PDB ID: 3OLS). 2D structures of BPA and phloroglucinol were drawn using the program ChemBioDraw 2D 15.0 and optimized into a 3D structure using the program ChemBioDraw 3D 15.0. BPA and phloroglucinol bedocking to ERβ using program MGLTools 1.5.6 incorporates AutodockTools 4.2.6. The results docking showed the value of the free energy (∆G) of phloroglucinol against ERβ -4.67 Kcal/mol and BPA against ERβ -7.70 Kcal/mol. The largest ∆G value is phloroglucinol, so that the compound bonds with the receptors are weak and are easily broken down by the body. Toxicity testing between BPA and phloroglucinol was carried out using the program Toxtree 3.1.0. Result Toxicity test shows phloroglucinol in the category Low (Class I) and the category BPA High (Class III), which means that phloroglucinol is safe as an alternative to plastic raw materials.

Keywords: Bisphenol-A, phloroglucinol, beta estrogen, In Silico, plastic raw materials                            

 

Abstrak. Bisphenol-A merupakan salah satu dari Endocrine Disrupting Chemicals (EDCs) yang terdapat pada bahan baku plastik salah satunya polycarbonate (PC). BPA lepas dari polimer akibat proses pemanasan pada kemasan, sehingga residu terakumulasi dalam tubuh dan menginvasi sel-sel payudara dengan cara menguasai estrogen receptor (ER) dan menyebabkan kanker payudara. Phloroglucinol berpotensi melawan pertumbuhan sel kanker payudara. Penelitian ini dilakukan perbandingan afinitas ERβ tehadap BPA dan phloroglucinol dengan metode In silico. Makromolekul ERβ diunduh dari Protein Data Bank (PDB) (www.rcsb.org) dengan kode (PDB ID : 3OLS). Struktur 2D BPA dan phloroglucinol digambar menggunakan program ChemBioDraw 2D 15.0 dan dioptimasi menjadi struktur 3D menggunakan program ChemBioDraw 3D 15.0. Senyawa BPA dan phloroglucinol di-docking terhadap ERβ menggunakan program MGL Tools 1.5.6 yang dilengkapi Autodock Tools 4.2.6. Hasil docking menunjukkan nilai energi bebas ikatan (∆G) phloroglucinol terhadap ERβ -4,67 Kkal/mol dan BPA terhadap ERβ -7,70 Kkal/mol. Nilai ∆G terbesar adalah phloroglucinol, sehingga ikatan senyawa dengan reseptor lemah dan mudah terurai oleh tubuh. Pengujian toksisitas antara BPA dan phloroglucinol dilakukan menggunakan program Toxtree 3.1.0. Hasil uji toksisitas menunjukan phloroglucinol kategori Low (Class I) dan BPA kategori High (Class III) yang artinya phloroglucinol aman sebagai alternatif bahan baku plastik.

Kata Kunci: Bisphenol-A, phloroglucinol, estrogen beta, In Silico, bahan baku plastik