Electronic Theses and Dissertation

ABSTRAK


Penelitian ini bertujuan untuk mengeksplorasi potensi senyawa bioaktif dari tumbuhan Arenga pinnata dan Solanum torvum dalam menghambat penyebaran penyakit HIV, TBC, hepatitis, kanker kulit, dan kanker payudara melalui pendekatan in silico. Sampel berupa pelepah A. pinnata dan batang S. torvum dikoleksi dari Kawasan Ekosistem Leuser dan diekstraksi menggunakan metode maserasi. Senyawa aktif diidentifikasi menggunakan instrumen Gas Chromatography–Mass Spectrometry (GC-MS) dan ditelusuri melalui basis data KNApSAcK serta beberapa literatur ilmiah. Evaluasi sifat farmakokinetik dilakukan menggunakan Lipinski’s Rule of Five (RO5), sedangkan analisis interaksi molekuler dilakukan melalui metode molecular docking menggunakan perangkat lunak PyRx dan visualisasi dengan Discovery Studio Visualizer. Hasil docking menunjukkan bahwa beberapa senyawa, seperti Withaferin A dan D, Ergost-25-ene-3,6-dione, 5,12-dihydroxy-, (5α,12β)-, dan Androst-5-ene-3β,19-diol 3-acetate, memiliki nilai binding affinity rendah dan membentuk ikatan hidrogen dengan residu kunci pada protein target, menunjukkan potensi sebagai inhibitor biologis. Signifikansi hasil ini terletak pada identifikasi awal kandidat senyawa anti-HIV, anti-TBC, anti-hepatitis, dan antikanker dari dua tumbuhan lokal yang belum banyak diteliti secara molekuler. Penelitian ini memberikan kontribusi terhadap pengembangan obat herbal berbasis sumber daya alam Indonesia, serta membuka peluang untuk penelitian lanjutan secara in vitro dan in vivo.

Kata kunci: Molecular docking, Arenga pinnata, Solanum torvum, senyawa bioaktif, inhibitor penyakit, GC-MS

ABSTRACT This study aims to explore the potential of bioactive compounds from Arenga pinnata and Solanum torvum in inhibiting the spread of HIV, tuberculosis (TBC), hepatitis, skin cancer, and breast cancer through an in silico approach. Samples consisting of A. pinnata fronds and S. torvum stems were collected from the Leuser Ecosystem Area and extracted using the maceration method. Active compounds were identified using Gas Chromatography–Mass Spectrometry (GC-MS) and traced through the KNApSAcK database and various scientific literature. Pharmacokinetic properties were evaluated using Lipinski’s Rule of Five (RO5), while molecular interaction analysis was performed via molecular docking using PyRx software and visualized with Discovery Studio Visualizer. The docking results showed that several compounds, such as Withaferin A and D, Ergost-25-ene-3,6-dione, 5,12-dihydroxy-, (5α,12β)-, and Androst-5-ene-3β,19-diol 3-acetate, exhibited low binding affinity values and formed hydrogen bonds with key residues on target proteins, indicating their potential as biological inhibitors. The significance of these findings lies in the preliminary identification of candidate anti-HIV, anti-TBC, anti-hepatitis, and anticancer compounds from two local plants that have not been extensively studied at the molecular level. This research contributes to the development of herbal medicines based on Indonesia’s natural resources and opens avenues for further in vitro and in vivo investigations. Keywords: Molecular docking, Arenga pinnata, Solanum torvum, bioactive compounds, disease inhibitors, GC-MS