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Analysis of Flavonoid Compounds of Orange (Citrus sp.) Peel as Anti-Main Protease (Mpro) of SARS-CoV-2 : A Molecular Docking Study
Meutia Faradilla

Last modified: 2021-10-25


SARS-CoV-2 is a new type of coronavirus that causes COVID-19. This disease was first detected in the city of Wuhan, China, at the end of 2019, and until now, it has become a global pandemic. The FDA recently approved Vekluty (remdesivir) for adults and certain pediatric patients who have COVID-19 and are sick enough to require hospitalization. One of the potential drug target candidates for SARS-CoV-2 is the main protease (Mpro). The purpose of this study was to analyze the flavonoid compounds found in orange (Citrus sp.) peel to determine its potential as anti-Mpro through a molecular docking study. The compounds were initially screened for drug-like properties and then docked using Autodock Vina in the PyRx emulator software. The docking results were visualized using the BIOVIA Discovery Visualizer 2020. The result showed that the binding free energy of hesperidin (-8.6 kcal/mol) was higher than nelfinavir (-8.5 kcal/mol). In addition, hesperitin (7.3 kcal/mol), sakuranetin (7.1 kcal/mol), isosacuranetin (-7.2 kcal/mol) and tetra-o-methylscutallerin (-6.8 kcal/mol) exhibited lower binding free energy value than control. Based on these results, hesperidin has the potential as an inhibitor of SARS-CoV-2 Mpro. Additional research is required because it failed to meet the Lipinski Rule of Five (RO5) criteria.


COVID-19, main protease, orange peel, molecular docking