Fitriani, HikmahYaumil (2016) Pemodelan Interaksi Berbagai Odorant Berbau Fruity dari Senyawa – Senyawa Ester dengan Reseptor OR1G1 secara In Silico dan In Vitro. Sarjana thesis, Universitas Brawijaya.
Abstract
Pengukuran molekul berbau (odorant) fruity di kaji secara In Silico sehingga menghasilkan suatu formula yang bersifat objektif dengan cara pemetaan residu asam amino pada reseptor olfaktori manusia yang berinteraksi dengan senyawa ester. Pendekatan In Silico melibatkan reseptor olfaktori manusia OR1G1 sebagai makromolekul dan senyawa Metil Ester sebagai ligannya. Strcture-Odor Relationship (Hubungan antara struktur dan bau) dari ester juga di kaji secara In Silico melalui proses docking menggunakan Autodock tools dan In Vitro melalui proses esterifikasi dan transesterifikasi asam karboksilat menjadi metil esternya. Hasil kajian In Silico menunjukkan adanya interaksi Van Der Waals dan elektrotatik antara senyawa ester dan asam amino Phe107, Val280, Thr282, Thr279, Pro283, Phe73, dan Phe104. Interaksi yang terjadi diantara keduanya menyebabkan interpretasi bau pada manusia berupa fruity, fresh, waxy dan fatty. Hal ini dipengaruhi oleh faktor log P, energy hidrasi (H), koordinat ramachandran dan muatan formal sehingga menyebabkan terdapat beberapa ligan ester yang memiliki kemiripan sifat fisika-kimia. Semakin panjang rantai karbon pada suatu senyawa ester, maka karakter bau yang dihasilkan semakin waxy,dan fatty. Hal ini dapat dibuktikan dengan letak metil miristat pada cluster yang memiliki karakter bau waxy dan fatty dalam kurva scores.
English Abstract
Measurement of fruity odorant molecules were analyzed In Silico approach to produce a formula that was objective with the way of residual mapping of amino acids on the human olfactory receptor which interacts with ester compounds. In Silico approach was involving the human olfactory receptor OR1G1 as macromolecules and compounds Methyl Ester as the ligand. Structure-Odor Relationship (relationship between the structure and the smell) which from Ester was also analyzed the first In Silico approach through the docking process using Autodock tools and the second In Vitro approach through esterification and transesterification of carboxylic acid into a methyl ester. The result was In Silico indicates the interaction of van der Waals and electrostatic between ester compounds and amino acids that were Phe107, Val280, Thr282, Thr279, Pro283, Phe73, and Phe104. The interaction that occurs between both approaches caused the interpretation of the human smell in the form of fruity, fresh, waxy and fatty. It was influenced by log P factor, energy of hydration (H), the coordinate of Ramachandran and formal load, thereby causing there were some ligand Ester which has similar physical-chemical properties. The more the length of the carbon chain on the compound Ester, then the character of the odor was more waxy and fatty. This can be proved by the location of the methyl myristate on the cluster that have characters smell waxy and fatty in the curve scores
| Item Type: | Thesis (Sarjana) |
|---|---|
| Identification Number: | SKR/MIPA/2016/376/051610313 |
| Subjects: | 500 Natural sciences and mathematics > 540 Chemistry and allied sciences |
| Divisions: | Fakultas Matematika dan Ilmu Pengetahuan Alam > Kimia |
| Depositing User: | Kustati |
| Date Deposited: | 04 Nov 2016 14:25 |
| Last Modified: | 04 Nov 2016 14:25 |
| URI: | http://repository.ub.ac.id/id/eprint/154904 |
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