STRUCTURAL ASSESSMENT OF RNA-DEPENDENT RNA POLYMERASE SARS-COV-2 AS THERAPEUTIC TARGET AND ITS POTENTIAL INHIBITOR

• Main Author: Trisna Darmayanti, Ayu
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/66380
• Institution: Institut Teknologi Bandung

The pandemic outbreak caused by the severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) had a global impact in various fields of life, from the failure of the health workforce system to disruption of economic and political stability. The SARS-CoV-2 is a virus that was only discovered at the end of 2019 and was only classified in 2020 as the virus spread to various countries. According to WHO, the total cases caused by this virus have reached 200 million cases worldwide with more than 5 million deaths per December 2021. The absence of standard therapy coupled with rapid human-to-human transmission causes positive cases growing rapidly. One specific target that has the potential as a therapeutic target is RNA-dependent RNA polymerase (RdRp) because it has a very conservative genetic sequence and has an important role in the viral life cycle. In this study, literature study was conducted on the structure, functions, and development of inhibitors with specific target of RdRp. In this study, initial interaction study was conducted to 27 compounds that have the potential to be developed into RdRp inhibitors. The interaction study was carried out by docking simulation using AutoDock 4.2 and MGLTools 1.5.6 software. Based on the docking simulation, it is known that ligands 6c4, 6c2 and 6c8 have the lowest free bond energies of ?4.92 kcal/mol, ?4.79 kcal/mol, and ?4.7 kcal/mol, respectively, which are lower than the reference molecule so that it can be studied further with molecular dynamics simulations dan pharmacophore study.