Table 2 The calculated molecular property of the selected compound, (+)-usnic acid. The molecular property includes docking scores of protein targets and predicted ADME properties (dipole, PSA, volume, SASA, QplogS, %HumanOralAbsorption).
Compound | Docking score (Glide) | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
(+)-Usnic acid | PLpro | Mpro | RdRp | Helicase | Furin | TMPRSS2 | CathepsinL | AAK1 | |||||||
−6.00 | −7.70 | −6.24 | −4.72 | −4.77 | −5.53 | −5.40 | −9.34 | ||||||||
Predicted ADME properties (QikProp) | |||||||||||||||
MW | Dipole | PSA | volume | SASA | QPlogS | %Human OralAbsorption | Rule of Five | ||||||||
344.3 | 4.9 | 144.6 | 1000.3 | 553.1 | −2.5 | 66.1 | 0 | ||||||||
