The following is a summary of “Phytoconstituents of Artemisia Annua as potential inhibitors of SARS CoV2 main protease: an in silico study,” published in the May 2024 issue of Infectious Disease by Irfan et al.
Researchers conducted a retrospective study identifying potential cures for SARS-CoV-2 by investigating plant-based compounds, mainly focusing on November 2019 data when the pandemic began.
They identified active compounds from Artemisia Annua that could inhibit the viral main protease Mpro, which is responsible for cleaving replicating enzymes of SARS-CoV-2. About 25 biocompounds, including alpha-pinene, beta-pinene, carvone, quercetin, and artemisinin, were selected from various classes. Compounds underwent virtual screening against the Mpro target using the CB dock.
The results showed hit compounds, quercetin, rutin, casticin, chrysoplenetin, apigenin, artemetin, artesunate, scopolin, and sito-gluside. The ADMET screening identified Chrysoplenetin as the lead compound. PyMol was used to study interactions visualized in LigPlot. The RMSD graph indicated fluctuations in the Top1 (Azithromycin) complex system during the simulation, stabilizing after 100 ns. Top2 complex remained stable throughout. The ligand-bound strongly to active site residues, showing no structural dynamics.
Investigators concluded that analysis identified potential therapeutic agents against SARS-CoV-2, with chrysoplenetin showing particular promise for targeting the main protease.
Source: bmcinfectdis.biomedcentral.com/articles/10.1186/s12879-024-09387-w
