Identification of potential inhibitors of SARS-CoV-2 from Artemisia annua compounds by In silico evaluation and their density functional theory (DFT)

The genus Artemisia has recognized medicinal value and its use by humans Dates back to centuries ago. With the appearance of new coronavirus, end 2019, several countries have recommended herbal teas consisting mainly Artemisia. individual analysis constituents this species is crucial characterize optimize antiSARS-Cov-2 action. We evaluated molecular docking inhibitory action major compounds (Artemisinin, Arteannuin B, Alpha Thujone, P-Hydroxyacetophenone, Fisetin, Cirsimaritin, Capillin, β-Sitosterol, Quercetin) against three targets namely SARS-CoV-2 main protease (Mp), receptor binding domain (RBD) human furin (HF protease). two flavonols, quercetin fisetin, best energies with targets. Quercetin/Fisetin possesses energy -7.17/-6.9, -6.3/-6.15 – 5.98/- 5.49 kcal/mol MP, RBD HF respectively. Their physicochemical properties meet requirements an oral active principle are not toxic according predictive simulations. Thereby DFT calculation been used analyze electronic geometric characteristics these compounds. gap were also deduced for stable structure their reactivity. abundance Quercetin in different plants may be another advantage bio-compound treatment coronavirus.
 Keywords: annua, DFT, Docking Molecular, SARS-Cov-2, Fisetin