KAJIAN AFINITAS SENYAWA PERISA TERHADAP RESEPTOR ESTROGEN DAN ANDROGEN MENGGUNAKAN METODE KOMPUTASI SEBAGAI BAGIAN DARI EVALUASI KEAMANAN BAHAN TAMBAHAN PANGAN
Food additive should be proven to be safe based on experimental results. However, when experimental data is insufficient or not available, computational method can be applied to conduct safety assessment. The aim of this research was to obtain affinity data of several flavoring substances on andr...
Saved in:
| Main Author: | |
|---|---|
| Format: | Final Project |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/40287 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | Food additive should be proven to be safe based on experimental results. However, when
experimental data is insufficient or not available, computational method can be applied to conduct
safety assessment. The aim of this research was to obtain affinity data of several flavoring substances
on androgen and estrogen receptors applying computational 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 (PDB ID: 3ERT)
and androgen (PDB ID: 3V49) 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. Tamoxifen as the reference compound
of the estrogen receptor showed the dissociation constant (Ki) of 5.2808 x 10-
3
M and the 10 test
compounds showed the Ki in the range of 1.4116 x 10-
10
M to 4.4683 x 102 M to this receptor. In the
case of androgen receptor, 4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidine-1-yl]-2-
(trifluoromethyl) benzonitrile as reference compound showed the Ki of 3.084 x 10-
6
M and the 10 test
compounds showed the Ki in the range of 1.3622 x 10-
9
to 1.7547 x 10-
2
M to this receptor. Based on
overall results, it was concluded that three out of ten compounds (cinnamyl cinnamate, gliceryl
tribenzoate and 2-thienyl disulfide) showed higher affinity on the estrogen receptor compared to the
reference compound, while in the case of androgen receptor only one (glyceryl monooleate) out of
ten compounds showed higher affinity to this receptor compared to the reference compound.
|
|---|