Table 3.

Molecular docking energies and drug-likeness properties of the active compounds

Properties	Cabralealactone	Solasodine	Salvadorin
Mass	552.70	429.68	414.62
Log-p-value	8.69	5.57	6.34
H-bond acceptors	3.00	3.00	3.00
H-bonds donors	0.00	1.00	0.00
Rotatable bonds	5.00	0.00	1.00
PSA	35.53	32.70	43.37
RO5 violations	2.00	1.00	1.00
Atoms	78.00	78.00	72.00
Rings	7.00	6.00	5.00
Binding affinity of compounds (kcal/mol) with COX-2	−6.80	−7.90	−9.80
Binding affinity of compounds (kcal/mol) with TNF-α	−7.40	−8.10	−11.40

Abbreviations: COX-2, cyclooxygenase-2; PSA, polar surface area; RO5, Lipinski’s rule of 5; TNF-α, tumor necrosis factor alpha.