Analisis Penambatan Molekuler Senyawa Aktif Daun Salam (Syzygium polyanthum) Terhadap 3-Chymotripsin-Like Protease Sars-CoV-2

Abstract

NADYA KARUNIA PUTRI. Analisis Penambatan Molekuler Senyawa Aktif Daun Salam (Syzgium polyanthum) terhadap 3-Chymotripsin-Like Protease Sars CoV-2. Dibimbing oleh I MADE ARTIKA dan RINI KURNIASIH. Coronavirus Disease (COVID-19) merupakan penyakit menular yang disebabkan oleh Severe Acute Respiratory Syndrome Coronavirus-2. Senyawa dengan aktivitas antivirus dapat dijadikan sebagai kandidat obat COVID-19 dengan menginhibisi enzim 3CLpro yang berperan penting dalam proses replikasi SARS-CoV-2. Daun salam memiliki senyawa aktif sebagai antivirus, namun potensinya sebagai inhibitor 3-chymotrypsin-like-protease belum diketahui. Penelitian ini bertujuan menguji potensi senyawa aktif daun salam sebagai inhibitor 3CLpro secara in silico. Metode yang digunakan yaitu analisis homologi, kualitas struktur, dan daerah penting, preparasi reseptor dan ligan, validasi gridbox, penapisan virtual, prediksi Lipinski dan toksisitas, dan analisis visualisasi interaksi ligan-reseptor. Penapisan virtual yang dilakukan terhadap 52 ligan uji menunjukkan terdapat 12 ligan uji yang memiliki energi bebas Gibbs yang lebih baik dibandingkan ligan alami dan dua ligan pembanding. Oleh karena itu, komponen kimia daun salam berpotensi sebagai kandidat antivirus SARS-CoV-2.

NADYA KARUNIA PUTRI. Molecular Docking Analysis of Bay Leaf (Syzygium polyanthum) Active Compound against 3-Chymotrypsin-Like Protease Sars-CoV 2. Supervised by I MADE ARTIKA and RINI KURNIASIH. Coronavirus Disease (COVID-19) is an infectious disease caused by Severe Acute Respiratory Syndrome Coronavirus-2. Compounds with antiviral activity can be used as candidates for COVID-19 drugs by inhibiting the 3CLpro enzyme which plays an important role in the SARS-CoV-2 replication process. Bay leaf has an active compound as an antiviral, but its potential as a 3- chymotrypsin-like-protease inhibitor is not yet known. This study aims to examine the potential of bay leaf active compounds as inhibitors of 3CLpro in silico. The methods used are analysis of homology, structural quality, and important areas, receptor and ligand preparation, gridbox validation, virtual screening, Lipinski prediction and toxicity, and ligand-receptor interaction visualization analysis. Virtual screening performed on 52 test ligands showed that there were 12 test ligands that had better Gibbs free energy than natural ligands and two comparison ligands. Therefore, the chemical components of bay leaf are potential candidates for SARS-CoV-2 antiviral.