Table 2.

Results of the MM/GBSA analyses performed for each of the three phthalocyanine and hypericin molecules within the binding pocket of the spike glycoprotein.

Compound	VdW (kcal/mol)	Electrostatic (kcal/mol)	Nonpolar solvation (kcal/mol)	Polar solvation (kcal/mol)	Binding energy (kcal/mol)
phthalocyanine #1	−84.8	−5.6	−6.8	+30.6	−66.6
phthalocyanine #2	−76.5	−0.7	−6.7	+24.7	−59.1
phthalocyanine #3	−54.3	+3.0	−5.0	+20.7	−35.6
hypericin #1	−55.3	−18.4	−4.7	+34.7	−43.6
hypericin #2	−53.5	−19.4	−5.2	+33.8	−44.1
hypericin #3	−37.4	−14.4	−4.3	+28.8	−27.3