KAJIAN AFINITAS SENYAWA PERISA TERHADAP RESEPTOR ESTROGEN AGONIS DAN RESEPTOR ADRENERGIK AGONIS MENGGUNAKAN METODE KOMPUTASI SEBAGAI BAGIAN DARI EVALUASI KEAMANAN BAHAN TAMBAHAN PANGAN

• Main Author: Sakinah, Sausan
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/44151
• Institution: Institut Teknologi Bandung

Food additive should be proven to safe based on experimental results. However, when experimental data is insufficient or not available, computation method can be applied to conduct safety assessment. The aim of this research was to obtain affinities data of several flavoring compounds as food additves for estrogen and adrenergic receptors applying computation method. Registered flavoring substances were grouped according to their main functional group and 40 compounds were choosen as sample representing each group and subgroup. These compounds were docked on estrogen (1GWR) and adrenergic (6MXT) receptors using AutoDock application. Ten compounds with the lowest estimated binding energy were further studied by means of molecular dynamics method conducted using AMBER software with MM/PBSA calculation approach. Estradiol as the reference compound of the estrogen receptor showed the dissociation constant (Ki) of 8.58 10- 12 nM and the ten test compounds showed the Ki in the range of 1.43 x 10- 18 to 8.14 nM to this receptor. In the case of andrenergic receptor, salmeterol as reference compound showed the Ki 1.23 10- 17 nM and the ten test compounds showed the Ki in the range of 2.67 x 10- 11 to 267.60 nM to this receptor. Based on overall results, it was concluded that tribenzoate and glyceryl monooleate showed higher affinity on the estrogen receptors compared to the reference compound, while in the case of adrenergic receptor no test compounds showed higher affinity to this receptor compared to the reference compound.