Analisis Kemometrik Dan Studi In silico Profil Metabolit Ekstrak Metanol Dan Kloroform Daun Inggu (Ruta graveolens L.) Untuk Prediksi Aktivitas Sitotoksik Pada Sel Kanker Payudara MCF-7.
- Penulis
- Dhea Aulia Fitri
- Pembimbing
- Billy Harnaldo Putra
- Jenis repository
- Skripsi
- Tahun
- 2025
- Fakultas
- Fakultas Ilmu Kesehatan
- Program studi
- S1 Farmasi
- Metode penelitian
- —
- Jenis metode
- —
- Variabel
- —
- Sumber dana
- —
- Lokasi/wilayah penelitian
- — (Kota Bukittinggi, Sumatera Barat)
- Dipublikasikan
- 05 Februari 2026
Abstrak
Ruta graveolens L. (daun inggu) merupakan tanaman obat dari famili Rutaceae mengandung senyawa bioaktif seperti alkaloid, flavonoid, kumarin, furoquinoline berpotensi sebagai agen antikanker. Penelitian bertujuan mengevaluasi dan membandingkan potensi sitotoksik ekstrak metanol dan kloroform terhadap sel kanker payudara MCF-7 melalui pendekatan kemometrik dan in silico. Ekstraksi dilakukan secara maserasi. Profil metabolit dianalisis menggunakan UHPLC-Q- Orbitrap-HRMS. Ekstrak metanol mengandung 558 metabolit, kloroform 543 metabolit. PCA menunjukkan pemisahan kelompok jelas. PLS-DA menghasilkan nilai R2 tinggi. oPLS-DA mengidentifikasi senyawa penting dengan nilai VIP > 1. Seleksi senyawa berdasarkan parameter farmakokinetik SwissADME menggunakan aturan Lipinski. Molecular docking dilakukan terhadap reseptor Estrogen (ER) dan reseptor Progesteron (PR) menggunakan AutoDock Vina. Validasi dilakukan melalui re-docking. Analisis interaksi berdasarkan nilai afinitas ikatan divisualisasikan 2D dan 3D menggunakan Discovery Studio. Tiga senyawa terbaik terhadap ER adalah aflaquinolone, ochratoxin A, piperolactam, terhadap PR adalah tixocortol, ochratoxin A, genistein. Ekstrak metanol memiliki keragaman metabolit dan aktivitas biologis lebih menjanjikan dibandingkan kloroform. Daun inggu berpotensi dikembangkan sebagai kandidat agen antikanker berbasis bahan alam. Abstract (EN): Ruta graveolens L. (rue leaves) is a medicinal plant from the Rutaceae family, known to contain bioactive compounds such as alkaloids, flavonoids, coumarins, and furoquinolines, which have potential as anticancer agents. This study aimed to evaluate and compare the cytotoxic potential of methanol and chloroform extracts against MCF-7 breast cancer cells using chemometric and in silico approaches. Extraction was carried out via maceration. Metabolite profiling was conducted using UHPLC-Q-Orbitrap-HRMS. The methanol extract contained 558 metabolites, while the chloroform extract contained 543. Principal Component Analysis (PCA) showed clear group separation. Partial Least Squares Discriminant Analysis (PLS-DA) yielded high R2 values, and Orthogonal PLS-DA (oPLS-DA) identified key compounds with VIP scores > 1. Compound selection was based on pharmacokinetic parameters from SwissADME, applying Lipinski’s Rule of Five. Molecular docking was performed on Estrogen Receptor (ER) and Progesterone Receptor (PR) using AutoDock Vina, with validation via re-docking. Interaction analyses were visualized in 2D and 3D using Discovery Studio based on binding affinity values. The three top-scoring compounds against ER were aflaquinolone, ochratoxin A, and piperolactam; and against PR were tixocortol, ochratoxin A, and genistein. The methanol extract showed greater metabolite diversity and more promising biological activity compared to the chloroform extract. These findings suggest that Ruta graveolens L. has significant potential for development as a natural product-based anticancer agent.