Electronic Theses and Dissertation

Penyakit infeksi dan non-infeksi seperti hepatitis, HIV, tuberkulosis, serta kanker kulit dan kanker payudara masih menjadi masalah kesehatan utama di dunia. Salah satu pendekatan alternatif yang berkembang dalam penemuan obat baru adalah eksplorasi senyawa aktif dari tumbuhan obat alami. Euphorbia hirta dan Ocimum tenuiflorum merupakan tanaman yang dikenal memiliki berbagai aktivitas farmakologis dan tumbuh secara alami di Kawasan Ekosistem Leuser, wilayah yang kaya akan keanekaragaman hayati. Penelitian ini bertujuan untuk mengidentifikasi senyawa metabolit dari kedua tumbuhan tersebut menggunakan metode Gas Chromatography-Mass Spectrometry (GC-MS) dan penelusuran literatur melalui basis data KNApSAcK, serta mengevaluasi potensi aktivitas farmakologinya secara in silico melalui uji molecular docking terhadap protein target dari lima penyakit, yaitu 3MSH (hepatitis), 3OXX (HIV), 6R9W (TBC), 2VCJ (kanker kulit), dan 3ERT (kanker payudara). Hasil identifikasi menunjukkan bahwa Euphorbia hirta mengandung 56 senyawa berdasarkan analisis GC-MS dan 6 senyawa dari basis data KNApSAcK, sedangkan Ocimum tenuiflorum mengandung 83 senyawa dari GC-MS dan 22 senyawa dari basis data KNApSAcK. Senyawa-senyawa tersebut kemudian disaring dan dianalisis terhadap protein target menggunakan molecular docking. Berdasarkan nilai binding affinity dan visualisasi interaksi, ditemukan bahwa senyawa seperti Ellagic acid dan 6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydro benzofuran dari E. hirta, serta apigenin, gardenin B, dan aspidospermidin-17-ol dari O. tenuiflorum menunjukkan interaksi yang kuat dengan reseptor target melalui ikatan hidrogen. Temuan ini mengindikasikan bahwa kedua tumbuhan memiliki potensi sebagai sumber kandidat obat alami yang efektif dalam menghambat perkembangan berbagai penyakit.

Kata kunci: Euphorbia hirta, Ocimum tenuiflorum, GC-MS, in silico, molecular docking, binding affinity

Infectious and non-infectious diseases such as hepatitis, HIV, tuberculosis, as well as skin cancer and breast cancer remain major global health challenges. One of the alternative approaches currently being developed in drug discovery is the exploration of active compounds from natural medicinal plants. Euphorbia hirta and Ocimum tenuiflorum are plants known for their diverse pharmacological activities and grow naturally in the Leuser Ecosystem Area, a region rich in biodiversity. This study aims to identify the metabolite compounds from both plants using Gas Chromatography-Mass Spectrometry (GC-MS) and literature mining through the KNApSAcK database, as well as to evaluate their pharmacological potential in silico through molecular docking against five disease-related target proteins, namely 3MSH (hepatitis), 3OXX (HIV), 6R9W (tuberculosis), 2VCJ (skin cancer), and 3ERT (breast cancer). The identification results showed that Euphorbia hirta contains 56 compounds based on GC-MS analysis and 6 compounds listed in the KNApSAcK database, while Ocimum tenuiflorum contains 83 GC-MS-derived compounds and 22 compounds from the same database. These compounds were filtered and analyzed against the selected target proteins using molecular docking. Based on binding affinity values and interaction visualization, compounds such as ellagic acid and 6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydro benzofuran from E. hirta, as well as apigenin, gardenin B, and aspidospermidin-17-ol from O. tenuiflorum, demonstrated strong interactions with the target receptors through hydrogen bonding. These findings indicate that both plants hold promising potential as natural sources of drug candidates for inhibiting the progression of various diseases. Keywords: Euphorbia hirta, Ocimum tenuiflorum, GC-MS, in silico, molecular docking, binding affinity