Screening of Secondary Metabolites in <i>Artemisia annua</i> as Potential Inhibitors of Coronavirus Proteases by <i>in silico</i> Approaches

Abstract

To date, no specific drug has been proven to treat COVID-19. It encourages people to use medicinal plants to treat or protect themselves against these diseases. Artemisia annua is one of the promising plants that have already been used in coronary disease. However, the antiviral compounds present in this plant remain poorly known. In this study, we aimed to identify some of these molecules by in silico approach. During the screening, 102 secondary metabolites of Artemisia annua were selected and the two viral proteins 3CLpro and PLpro of SARS-CoV2 were selected as targets. Then, a preliminary analysis was performed to determine the inhibition capacity of these phytoligands for the two viral proteins. Then, the phytoligands with stronger interaction energy with these target proteins were selected and their physicochemical properties and ADMET profile were analyzed.