STUDI IN SILICO PENAMBATAN SENYAWA DERIVAT ANDROGRAFOLID TERHADAP RESEPTOR KANKER PAYUDARA

ANGGITA NOVIANA ZAHRA, - (2025) STUDI IN SILICO PENAMBATAN SENYAWA DERIVAT ANDROGRAFOLID TERHADAP RESEPTOR KANKER PAYUDARA. Skripsi thesis, Sekolah Tinggi Farmasi Indonesia.

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Abstract

Andrografolid merupakan senyawa aktif dari tanaman sambiloto yang telah diketahui memiliki aktivitas antikanker, termasuk terhadap kanker payudara. Dalam upaya mengeksplorasi peningkatan potensinya, dilakukan modifikasi struktur terhadap andrografolid menjadi tiga senyawa derivat, yaitu 3,14,19-triasetil andrografolid, 3,14,19-tripropionil andrografolid, dan 14-metoksi andrografolid. Penelitian ini bertujuan untuk mengevaluasi potensi aktivitas antikanker payudara dari senyawa derivat tersebut melalui pendekatan in silico dengan metode penambatan molekul terhadap tujuh reseptor target kanker payudara, yaitu ER-α, human progesteron, HER-2, sitokrom P450 aromatase, PD-L1, FGFRs, dan IGF1R. Preparasi reseptor dan ligan dilakukan menggunakan program Biovia Discovery Studio, selanjutnya validasi metode dan penambatan terhadap senyawa uji menggunakan program AutoDockTools. Hasil validasi menunjukkan nilai RMSD <2 Å, yang menandakan metode dan parameter yang digunakan valid. Hasil penambatan menunjukkan senyawa 3,14,19-triasetil andrografolid yang memiliki afinitas yang tinggi (-12,14 kcal/mol; 1,26 nM) serta membentuk interaksi dengan residu penting pada reseptor progesteron dan sitokrom P450 aromatase. Senyawa 3,14,19-tripropionil andrografolid juga menunjukkan afinitas tinggi terhadap reseptor sitokrom P450 aromatase (-10,58 kcal/mol; 17,58 nM). Sementara itu, senyawa 14-metoksi menunjukkan afinitas lebih rendah dibanding ligan standar. Hasil tersebut menunjukkan bahwa senyawa 3,14,19-triasetil andrografolid dan 3,14,19-tripropionil andrografolid memiliki potensi aktivitas antikanker payudara terutama pada reseptor terkait hormon yaitu reseptor progesteron dan sitokrom P450 aromatase. ------- Andrographolide was an active compound from the Sambiloto plant that had been reported to possess anticancer activity, including against breast cancer. To explore the possibility of enhancing its potency, structural modification was performed to obtain three derivatives, namely 3,14,19-triacetyl andrographolide, 3,14,19- tripropionyl andrographolide, and 14-methoxy andrographolide. This study aimed to evaluate their potential breast anticancer activity through an in silico molecular docking approach targeting seven breast cancer receptors, namely ER-α, human progesterone receptor, HER-2, cytochrome P450 aromatase, PD-L1, FGFRs, and IGF-1R. Receptor and ligand preparation was performed using Biovia Discovery Studio, followed by method validation and docking of the test compounds using AutoDockTools. Validation yielded RMSD values <2 Å, confirming the validity of the methods and parameters. Docking results revealed that 3,14,19-triacetyl andrographolide exhibited high affinity (-12.14 kcal/mol; 1.26 nM) and formed interactions with key residues in the progesterone receptor and cytochrome P450 aromatase. The 3,14,19-tripropionyl andrographolide also exhibited high affinity toward cytochrome P450 aromatase (-10.58 kcal/mol; 17.58 nM). Meanwhile, 14- methoxy andrographolide showed lower affinity compared to the standard ligand. These findings indicated that 3,14,19-triacetyl andrographolide and 3,14,19- tripropionyl andrographolide possessed potential breast anticancer activity, particularly on hormone-related receptors, namely the progesterone receptor and cytochrome P450 aromatase.

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	Andrografolid, Derivat, Kanker Payudara, Penambatan Molekuler. ----- Andrographolide, Derivative, Breast Cancer, Molecular Docking.
Subjects:	Q Science > QD Chemistry R Medicine > R Medicine (General)
Divisions:	Program Studi S1 Farmasi
Depositing User:	pustakawan - -
Date Deposited:	29 Aug 2025 07:45
Last Modified:	29 Aug 2025 07:45
URI:	http://repository.stfi.ac.id/id/eprint/2720

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