Electronic Theses and Dissertation

Tumbuhan kawasan geotermal Gunung Kembar di Kabupaten gayo Lues mengalami adaptasi terhadap kondisi lingkungan yang ekstrem. Adaptasi ini memungkinkan tumbuhan menghasilkan senyawa unik yang memiliki aktivitas biologis lebih tinggi dan menjadikannya kandidat potensial untuk pengembangan obat. Tujuan dilakukan penelitian ini untuk mengetahui potensi aktivitas senyawa aktif sebagai kandidat antivirus SARS-CoV-2 menggunakan pendekatan in silico dari tumbuhan kawasan geotermal Gunung Kembar (GK-3) Kabupaten Gayo Lues. Mekanisme penelitian meliputi ekstraksi senyawa kemudian skrining fitokimia dan analisis Gas Chromatography- Mass Spectrometry (GC-MS), serta analisis Atomic Absorption Spectrophotometry (AAS). Proses molecular docking dianalisis terhadap protein target utama Main Protease (Mpro) dan Papain-Like Protease (PLpro). Kemudian, menganalisis toksisitas menggunakan ProTox-III dan memprediksi sifat farmakokinetik (ADME) menggunakan PkCSM. Hasil penelitian menunjukkan bahwa tumbuhan dari kawasan geotermal Gunung Kembar memiliki variasi kandungan metabolit sekunder seperti alkaloid, tanin, dan steroid yang memiliki aktivitas biologis signifikan. Beberapa senyawa seperti Ethyl iso-allocholate; Stigmasta-3,5-diene; ß-Sitosterol; 9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol, (3ß,5Z,7E)-; Aspidospermidin-17-ol, 1-acetyl-19,21- epoxy-15,16-dimethoxy menunjukkan afinitas pengikatan tinggi terhadap MPro dan PLpro, dengan nilai binding affinity yang mendekati kontrol antivirus Paxlovid. Tingkat toksisitas senyawa senyawa tersebut tergolong rendah dan memenuhi aturan Lipinski Rule of Five (Ro5). Penelitian ini memberikan peran serta dalam pencarian kandidat terapi virus SARS-CoV- 2 pada pandemi Covid-19, dengan memanfaatkan senyawa aktif dari tumbuhan kawasan geotermal.

Plants in the Gunung Kembar geothermal area in Gayo Lues Regency have adapted to extreme environmental conditions. This adaptation allows plants to produce unique compounds that have higher biological activity and make them potential candidates for drug development. The purpose of this study was to determine the potential activity of active compounds as SARS-CoV-2 antiviral candidates using an in silico approach from plants in the Gunung Kembar (GK-3) geothermal area of Gayo Lues Regency. The research mechanism includes compound extraction, then phytochemical screening and Gas Chromatography-Mass Spectrometry (GC-MS) analysis, and Atomic Absorption Spectrophotometry (AAS) analysis. The molecular docking process was analyzed against the main target proteins Main Protease (Mpro) and Papain-Like Protease (PLpro). Then, analyze toxicity using ProTox-III and predict pharmacokinetic properties (ADME) using PkCSM. The results showed that plants from the Gunung Kembar geothermal area have variations in secondary metabolite content, such as flavonoids, terpenoids, and alkaloids, which have significant biological activity. Several compounds such as Ethyl iso-allocholate; Stigmasta-3,5-diene; ß-Sitosterol; 9,10-Secocholesta-5,7,10(19)-triene-3,24,25 triol, (3ß,5Z,7E)-; Aspidospermidin-17-ol, 1-acetyl-19,21- epoxy-15,16-dimethoxy showed high binding affinity to MPro and PLPro, with binding affinity values approaching the Paxlovid antiviral control. The toxicity level of these compounds is relatively low and meets the Lipinski Rule of Five (Ro5). This study provides a role in the search for SARS-CoV-2 virus therapy candidates in the Covid-19 pandemic, by utilizing active compounds from geothermal plants.