Universitas Syiah Kuala | ELECTRONIC THESES AND DISSERTATION

Electronic Theses and Dissertation

Universitas Syiah Kuala

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MAHLIGAI ULAN FUTRI, POTENSI SENYAWA BIOAKTIF DARI EKSTRAK BAWANG PUTIH (ALLIUM SATIVUM L.) SEBAGAI INHIBITOR SARS-COV-2: SUATU STUDI ANALISIS LC-MS/MS SECARA IN SILICO (MOLECULAR DOCKING). Banda Aceh Mipa-Farmasi,2022

Abstrak coronavirus disease 2019 (covid-19) adalah penyakit yang disebabkan oleh virus sars-cov-2 yang menginfeksi saluran pernapasan. salah satu tanaman yang diketahui memiliki aktivitas antivirus adalah bawang putih (allium sativum l.). penelitian ini bertujuan untuk mengetahui senyawa-senyawa yang terkandung dalam ekstrak air bawang putih dan potensi senyawa bioaktif bawang putih terhadap penghambatan protein dan enzim sars-cov-2 (protein spike, plpro, dan 3clpro) dengan pendekatan molecular docking. ekstrak air bawang putih dianalisis mengunakan liquid chromatography- tandem mass spectrometry (lc-ms/ms) untuk diketahui senyawa aktif yang terkandung di dalamnya. senyawa bioaktif dilakukan pengujian lipinski rule of five (ro5), kemudian dilakukan penambatan menggunakan autodock vina dan hasilnya divisualisasikan menggunakan biovia discovery visualizer 2020. hasil analisis lc-ms/ms menunjukkan bahwa ekstrak air bawang putih mengandung enam senyawa yaitu allicin, allyl propenyl disulfide, diallyl disulfide, gamma-glutamyl cysteine, diallyl trisulfide dan e-ajoene. hasil analisis molecular docking yaitu senyawa gamma-glutamyl cysteine memiliki binding affinity yang paling baik terhadap ketiga reseptor yaitu protein spike, plpro, dan 3clpro dengan nilai berturut-turut sebesar -5,2, -5,4 dan -4,8 kkal/mol. namun, nilai binding affinity senyawa aktif ekstrak air bawang putih tidak ada yang melebihi dari kontrol positif yaitu nelfinavir. nelfinavir pada reseptor protein spike, plpro, dan 3clpro menunjukkan nilai binding affinity masing-masing secara berturut-turut sebesar -8,9, -7,0, dan -8,3 kkal/mol. berdasarkan hasil analisis maka ekstrak air bawang putih berpotensi terhadap penghambatan virus sars-cov-2, namun tidak lebih baik dari nelfinavir. kata kunci : sars-cov-2, allium sativum l., lc-ms/ms, molecular docking



Abstract

ABSTRACT Coronavirus disease 2019 (COVID-19) is a disease caused by the SARS-CoV-2 virus that infects the respiratory tract. One of the plants known to have antiviral activity is Garlic (Allium sativum L.). This study aims to determine the compounds contained in the aqueous extract of garlic and the potential of garlic bioactive compounds against the inhibition of SARS-CoV-2 protein and enzymes (Spike protein, PLpro, and 3CLpro) with a molecular docking approach. The aqueous extract of garlic was analyzed using Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS) to determine the active compounds contained in it. The bioactive compounds were tested by Lipinski Rule of Five (RO5), then docked using Autodock Vina and the results were visualized using the BIOVIA Discovery Visualizer 2020. The results of the LC-MS/MS analysis showed that the aqueous extract of garlic contain six compounds, namely Allicin, Allyl propenyl disulfide, Diallyl disulfide, Gamma-Glutamyl cysteine, Diallyl Trisulfide and E-Ajoene. The results of molecular docking analysis showed that Gamma-Glutamyl cysteine had the best binding affinity for the three receptors, namely Spike protein, PLpro, and 3CLpro with values of -5.2, -5.4 and -4.8 kcal/mol, respectively. However, the binding affinity value of the active compound of aqueous extract of garlic was not higher than Nelfinavir as the positive control. Nelfinavir on protein receptors Spike, PLpro and 3CLpro showed binding affinity values of -8.9, -7.0, and -8.3 kcal/mol, respectively. Based on the results of the analysis, the aqueous extract of Garlic has the potential to inhibit the SARS-CoV-2 virus, but is not better than nelfinavir. Key words : SARS-CoV-2, Allium sativum L., LC-MS/MS, molecular docking



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