PENAMBATAN MOLEKULER SENYAWA DERIVAT (+)-KATEKIN TERHADAP RESEPTOR KANKER PAYUDARA SECARA IN SILICO

NADIA AULIA OKTAVIANI, - (2025) PENAMBATAN MOLEKULER SENYAWA DERIVAT (+)-KATEKIN TERHADAP RESEPTOR KANKER PAYUDARA SECARA IN SILICO. Skripsi thesis, Sekolah Tinggi Farmasi Indonesia.

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Abstract

Kanker adalah penyakit yang ditandai oleh pertumbuhan sel abnormal tanpa kendali yang dapat menyerang dan menyebar ke jaringan lain. Kanker payudara merupakan jenis kanker dengan prevalensi tertinggi. (+)-katekin diketahui memiliki aktivitas antikanker. Beberapa reseptor kanker payudara meliputi Estrogen Receptor alpha (3ERT), Progesterone Receptor (1A28), Human Epidermal Growth Factor Receptor 2 (3PP0), Androgen Receptor (3EQM), Programmed Death-Ligand 1 (5N2D), Fibroblast Growth Factor Receptor 4 (4UXQ), dan Insulin-like Growth Factor 1 Receptor (3O23). Penelitian ini bertujuan untuk mengetahui potensi senyawa derivat (+)-katekin terhadap ketujuh reseptor kanker payudara menggunakan pendekatan in silico dengan metode penambatan molekuler. Preparasi ligan dan reseptor dilakukan menggunakan BIOVIA Discovery Studio 2021, sedangkan validasi dan penambatan molekuler dilakukan menggunakan AutoDockTools 1.5.7. Hasil penambatan menunjukkan bahwa asetiloksi katekin (senyawa A) memiliki hasil penambatan yang baik terhadap reseptor 3PP0 dan 5N2D dan benziloksi katekin (senyawa B) terhadap 3ERT, 3EQM, 4UXQ dan 3O23 sementara di-metoksi katekin (senyawa C) tidak menunjukkan hasil penambatan yang baik. Penelitian ini menunjukkan bahwa derivat (+)-katekin, khususnya senyawa A dan B, memiliki potensi sebagai pengembangan terapi kanker payudara berbasis bahan alam. Hasil penambatan molekuler ini menunjukkan bahwa derivat (+)-katekin potensial menjadi antikanker, namun diperlukan studi lanjutan baik secara in silico berupa simulasi dinamika molekuler (molecular dynamic) maupun secara in vitro dan in vivo. ------ Cancer is a disease characterized by the presence of abnormal cells that grow uncontrollably and possess the ability to invade and metastasize to other cells and tissues. Breast cancer is one of the most commonly occurring types of cancer worldwide. (+)-Catechin has been reported to exhibit anticancer activity. Several breast cancer-related receptors include Estrogen Receptor alpha (3ERT), Progesterone Receptor (1A28), Human Epidermal Growth Factor Receptor 2 (3PP0), Androgen Receptor (3EQM), Programmed Death-Ligand 1 (5N2D), Fibroblast Growth Factor Receptor 4 (4UXQ), and Insulin-like Growth Factor 1 Receptor (3O23). This study aims to evaluate the potential of (+)-catechin derivatives against these seven breast cancer receptors using an in silico molecular docking approach. The ligands and receptors were prepared using BIOVIA Discovery Studio 2021, while validation and molecular docking simulations were performed with AutoDockTools 1.5.7. Docking results indicated that compound A showed favorable binding affinities toward receptors 3PP0 and 5N2D, and compound B exhibited promising interactions with receptors 3ERT, 3EQM, 4UXQ, and 3O23. Conversely, compound C did not demonstrate significant binding affinity or favorable docking results. These findings suggest that (+)-catechin derivatives, especially compounds A and B, hold potential as natural product-based therapeutic candidates for breast cancer treatment. Nevertheless, further studies are required, including in silico molecular dynamics simulations as well as in vitro and in vivo experimental validations, to confirm their efficacy and mechanism of action.

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	(+)-katekin, derivat, kanker payudara, penambatan molekuler. ----- (+)-catechin, derivatives, breast cancer, molecular docking
Subjects:	Q Science > QD Chemistry R Medicine > R Medicine (General)
Divisions:	Program Studi S1 Farmasi
Depositing User:	pustakawan - -
Date Deposited:	04 Sep 2025 02:02
Last Modified:	04 Sep 2025 02:02
URI:	http://repository.stfi.ac.id/id/eprint/2755

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