Scientifica

Research Article

Computer-Aided Analysis of Multiple SARS-CoV-2 Therapeutic Targets: Identification of Potent Molecules from African Medicinal Plants

Table 4

Predicted ADMET properties of potential SARS-CoV-2 multitarget hit compounds.
3-GalloylcatechinProanthocyanidin B1Luteolin 7-galactoside
Absorption
 Caco-2 permeability (cm/s)−(−6.782)−(−6.782)−(−6.393)
 Pgp-inhibitor++——
 Pgp-substrate———
 Blood-brain barrier+++—
 Human intestinal absorption———
 F20%+—+
 F30%———
Distribution
 Plasma protein binding (%)87.28776.36978.270
 Volume distribution (L/kg)−1.129−0.720−1.028
Metabolism
 CYP1A2 inhibitor———
 CYP1A2 substrate———
 CYP3A4 inhibitor+——
 CYP3A4 substrate———
 CYP2C9 inhibitor———
 CYP2C9 substrate———
 CYP2C19 inhibitor+——
 CYP2C19 substrate———
 CYP2D6 inhibitor———
 CYP2D6 substrate———
Elimination
 T1/2 (h)1.5342.111.483
 Clearance rate (mL/min/kg)1.2041.0151.232
Toxicity
 hERG blocker++—
 Human hepatotoxicity———
 AMES mutagenicity+——
 Skin sensitisation———
 LD50 (mg/kg)538.011357.539418.453
 Drug-induced liver injury+++++
 FDAMDD+++++
Pgp, F20/30%, T1/2, hERG, and FDAMDD represent P-glycoprotein, bioavailability, half-life time, human ether-a-go-go-related gene, and U.S. Food and Drug Administration Maximum Recommended Daily Dose, respectively. “—,” “−,” “+,” “++,” and “+++” signify the level of the predicted property.