Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (
1) and tenuflorin C (
2), were isolated from the areal parts of
Artemisia commutata and
A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of
1 and
2 against
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Two rare 2-phenoxychromone derivatives, 6-demethoxy-4`-O-capillarsine (
1) and tenuflorin C (
2), were isolated from the areal parts of
Artemisia commutata and
A. glauca, respectively, for the first time. Being rare in nature, the inhibition potentialities of
1 and
2 against SARS-CoV-2 was investigated using multistage in silico techniques. At first, molecular similarity and fingerprint studies were conducted for
1 and
2 against co-crystallized ligands of eight different COVID-19 enzymes. The carried-out studies indicated the similarity of
1 and
2 with
TTT, the co-crystallized ligand of COVID-19 Papain-Like Protease (PLP), (PDB ID: 3E9S). Therefore, molecular docking studies of
1 and
2 against the PLP were carried out and revealed correct binding inside the active site exhibiting binding energies of −18.86 and −18.37 Kcal/mol, respectively. Further, in silico ADMET in addition to toxicity evaluation of
1 and
2 against seven models indicated the general safety and the likeness of
1 and
2 to be drugs. Lastly, to authenticate the binding and to investigate the thermodynamic characters, molecular dynamics (MD) simulation studies were conducted on
1 and PLP.
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