Binding Mode Investigation of Polyphenols from Scrophularia Targeting Human Aldose Reductase Using Molecular Docking and Molecular Dynamics Simulations

Table 2

ADME profiles predicted for the polyphenolic compounds.

Compounds	QP (%)^a	QPlogHERG^b	QPPCaco^c	QPPMDCK^d
Acacetin	87.784	−5.201	384.043	175.838
Ferulic acid	70.198	−2.153	87.469	45.191
Protocateuic acid	52.837	−1.513	27.359	12.867
Gallic acid	41.486	−1.425	9.963	4.318
Cinnamic acid	79.474	−2.425	203.751	112.721
Vanillic acid	69.688	−1.425	108.338	56.951
Syringic acid	66.663	−1.612	79.674	40.855

Percentage of human oral absorption (acceptable range: <25% is poor and >80% is high).
^bPredicted IC₅₀ value for blockage of HERG K⁺ channels (concern below −5.0).
^cPredicted Caco-2 cell permeability in nm/s (acceptable range: <25 is poor and >500 is great).
^dPredicted apparent MDCK cell permeability in nm/s.