Electronic Theses and Dissertation

Senyawa tumbuhan kawasan Manifestasi Geotermal Seulawah Agam (MGSA) Ie Brôuk, Aceh Besar berpotensi sebagai salah satu sumber kajian dalam mencari senyawa aktif kandidat obat terhadap protein Severe Acute Respiratory Syndrome–Coronavirus-2 (SARS-CoV-2) dan Cytokine Storm Syndrome (CSS) akibat infeksi SARS-CoV-2, dengan studi pendahuluan yang telah dilakukan menunjukkan adanya potensi aktivitas sebagai agen antibakteri dan antijamur. Penelitian ini bertujuan untuk menentukan kandidat senyawa dari tumbuhan kawasan MGSA Ie Brôuk dengan aktivitas penghambatan terhadap Main Protease (Mpro) dan Papain-like Protease (PLpro) yang merupakan protein SARS-CoV-2 serta Interleukin-1 (IL-1) dan Interleukin-6 (IL-6) yang merupakan sitokin proinflamasi dari respon imun. Metode yang digunakan adalah in silico menggunakan molecular docking. Pada kawasan MGSA Ie Brôuk diperoleh sebanyak lima sampel daun tumbuhan yaitu: Baccaurea pyriformis Gage, Sumbaviopsis albicans (Blume) J.J. Sm., Streblus asper Lour, Antidesma montanum Blume dan Chromolaena odorata (L) R.M.King & H.Rob. Sampel diekstraksi menggunakan pelarut etanol 96% dengan metode maserasi dan dianalisis menggunakan Gas Chromatography-Mass Spectrometry (GC-MS) selanjutnya, dilakukan pengujian kemiripan obat menggunakan Lipinski’s Rule of Five (RO5). Hasil analisis molecular docking menunjukkan senyawa lupeol memiliki aktivitas tertinggi terhadap protein target dibandingkan dengan senyawa lain dengan nilai binding affinity terhadap Mpro, PLpro, IL-1 dan IL-6 secara berturut-turut sebesar -7,4 kkal/mol, -7,3 kkal/mol, -8,4 kkal/mol dan -7,5 kkal/mol. Senyawa ß-Sitosterol, 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione dan stigmasta-3,5-diene juga menunjukkan potensi aktivitas dengan energi ikatan yang mendekati dan lebih rendah terhadap reseptor target dibandingkan dengan kontrol positif. Berdasarkan hal tersebut, dapat disimpulkan bahwa senyawa tumbuhan kawasan MGSA Ie Brôuk memiliki potensi aktivitas antivirus terhadap protein SARS-CoV-2 dan agen imunoterapi CSS akibat infeksi SARS-CoV-2.

Kata kunci: MGSA Ie Brôuk, Molecular docking, SARS-CoV-2

Plant compounds from the Ie Brôuk Manifestation of Geothermal Seulawah Agam (MGSA) area, Aceh Besar have the potential to be a source of study in searching for active compounds for drug candidates against the Severe Acute Respiratory Syndrome–Coronavirus-2 (SARS-CoV-2) protein and Cytokine Storm Syndrome (CSS) due to SARS-CoV-2 infection, with preliminary studies that have been carried out showing potential activity as an antibacterial and antifungal agent. This research aims to determine candidate compounds from plants in the MGSA Ie Brôuk area with inhibitory activity against Main Protease (Mpro) and Papain-like Protease (PLpro) which are SARS-CoV-2 proteins as well as Interleukin-1 (IL-1) and Interleukin-6 (IL-6) which are pro-inflammatory cytokines of the immune response. The method used is in silico using molecular docking. From the MGSA Ie Brôuk area, five samples of plant leaves were obtained namely: Baccaurea pyriformis Gage, Sumbaviopsis albicans (Blume) J.J. Sm., Streblus asper Lour, Antidesma montanum Blume and Chromolaena odorata (L) R.M.King & H.Rob. Plant samples were extracted using 96% ethanol solvent by maceration method and analyzed using Gas Chromatography-Mass Spectrometry (GC-MS), then drug-likeness was carried out using Lipinski's Rule of Five (RO5). The results of molecular docking analysis show that the lupeol compound has the highest activity against target proteins compared to other compounds with binding affinity values for Mpro, PLpro, IL-1 and IL-6 respectively of -7,4 kcal/mol, -7,3 kcal/mol, -8,4 kcal/mol and -7,5 kcal/mol. The compounds ß-Sitosterol, 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione and stigmasta-3,5-diene also show potential activity with binding energy which is close to and lower towards the target receptor compared to the positive control. Based on this, it can be concluded that the plant compounds of the MGSA Ie Brôuk Region have potential antiviral activity against the SARS-CoV-2 proteins and CSS immunotherapy agents due to SARS-CoV-2 infection. Keywords: MGSA Ie Brôuk, Molecular docking, SARS-CoV-2