UJI AKTIVITAS ANTI KANKER PAYUDARA PADA SENYAWA TURUNAN ESTER MANGOSTIN SECARA IN SILICO

SAPTA PALGUNA, - (2025) UJI AKTIVITAS ANTI KANKER PAYUDARA PADA SENYAWA TURUNAN ESTER MANGOSTIN SECARA IN SILICO. Skripsi thesis, Sekolah Tinggi Farmasi Indonesia.

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Abstract

Kanker payudara merupakan salah satu penyebab utama kematian pada wanita di seluruh dunia, sehingga pengembangan agen terapeutik baru menjadi hal yang sangat penting. Mangostin, senyawa aktif dari kulit buah manggis (Garcia mangostana L), telah diketahui memiliki aktivitas antikanker, namun penggunaannya dibatasi oleh bioavailabilitas dan kestabilan yang rendah. Penelitian ini bertujuan untuk mengevaluasi potensi aktivitas antikanker dari turunan ester mangostin secara in silico melalui metode molecular docking terhadap tiga target protein yang berperan dalam perkembangan kanker, yaitu Epidermal Growth Factor Receptor (Kode PDB: 1M17), Estrogen Receptor Alpha (Kode PDB: 2IOG), dan Cyclooxygenase-2 (Kode PDB: 6COX). Tiga turunan ester mangostin disintesis secara virtual dan dianalisis menggunakan perangkat lunak PLANTS, YASARA, MarvinSketch, LigPlot, dan PyMOL. Hasil docking menunjukan bahwa turunan 3 memiliki afinitas ikatan tertinggi terhadap protein Epidermal Growth Factor Receptor dengan nilai binding affinity sebesar -86,1974 kkal/mol, lebih baik dibandingkan mangostin murni -79,8112 kkal/mol dan obat pembanding tamoxifen -65,1992 kkal/mol. Visualisasi interaksi mengungkapkan pembentukan ikatan hidrogen dan hidrofobik dengan beberapa residu kunci. Sementara itu, pada target Estrogen Receptor Alpha dan Cyclooxygenase-2, afinitas turunan ester mangostin relatif lebih rendah dibandingkan tamoxifen. Secara keseluruhan, turunan 3 menunjukkan potensi sebagai kandidat senyawa antikanker terhadap reseptor EGFR, dan dapat dijadikan dasar untuk penelitian lebih lanjut dalam pengembangan obat antikanker berbasik senyawa alami. ---- Breast cancer is one of the leading causes of death in women worldwide, making the development of new therapeutic agents crucial. Mangostin, an active compound from the rind of the mangosteen fruit (Garcia mangostana L), has been known to have anticancer activity, but its use is limited by low bioavailability and stability. This study aims to evaluate the potential anticancer activity of mangostin ester derivatives in silico through molecular docking method against three protein targets that play a role in cancer development, namely Epidermal Growth Factor Receptor (Code PDB: 1M17), Estrogen Receptor Alpha (Code PDB: 2IOG), and Cyclooxygenase-2 (Code PDB: 6COX). Three mangostin ester derivatives were virtually synthesized and analyzed using PLANTS, YASARA, MarvinSketch, LigPlot, and PyMOL software. Docking results showed that derivative 3 had the highest binding affinity to the Epidermal Growth Factor Receptor protein with a binding affinity value of -86.1974 kcal/mol, better than pure mangostin -79.8112 kcal/mol and the reference drug tamoxifen -65.1992 kcal/mol. Interaction visualization revealed the formation of hydrogen and hydrophobic bonds with several key residues. Meanwhile, for the Estrogen Receptor Alpha and Cyclooxygenase-2 targets, the affinity of the mangostin ester derivative was relatively lower than that of tamoxifen. Overall, derivative 3 shows potential as a candidate anticancer compound against the EGFR receptor and can serve as a basis for further research in the development of natural compound-based anticancer drugs.

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	Mangostin, esterifikasi, kanker payudara, in silico, molecular docking, EGFR (1M17), tamoxifen. ----- Mangostin, esterification, breast cancer, in silico, molecular docking, EGFR (1M17), tamoxifen
Subjects:	Q Science > Q Science (General) Q Science > QD Chemistry
Divisions:	Program Studi S1 Farmasi
Depositing User:	pustakawan - -
Date Deposited:	09 Sep 2025 07:51
Last Modified:	09 Sep 2025 07:51
URI:	http://repository.stfi.ac.id/id/eprint/2778

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