Screening of Secondary Metabolites in Artemisia annua as Potential Inhibitors of Coronavirus Proteases by in silico Approaches

摘要

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. Consequently, 13 molecules of Artemisia annua, namely Apigenin, Axillarin, Crysoeriol, 8-Hydroxygalangin, Isorhamnetin, Kaempferol, Luteolin, Luteolin-7-methyleter, Quercetagetin-3-4-dimethyleter, Quercetagetin-3-4-dimethyleter, Quercetin-3-methyleter, Quercetin, Rhamnetin, and Tamarixetin can inhibit the two proteases of SARS CoV2. They also have a good physicochemical profile and an ADMET property in the human. These molecules may be compounds promoting an antiviral treatment in Artemisia annua. To complete these results, in vitro tests are necessary.