In Silico Identification of Potent PPAR-𝜸 Agonists from Traditional Chinese Medicine: A Bioactivity Prediction, Virtual Screening, and Molecular Dynamics Study

Table 1

Docking results, predicted pEC₅₀, and ADMET properties for top TCM compounds and T2384.

Name	Dock score	Predicted pEC50			CYP2D6^a probability	Hepatotoxicity; probability	PPB; level^b
		MLR	SVM	BNT
5-Hydroxy-L-tryptophan	148.721	5.89	6.62	6.59	0.069	0.291	0
Abrine	142.592	6.31	6.63	6.44	0.049	0.642	0
Saussureamine C	135.304	5.90	7.27	7.91	0.415	0.450	0
Saussureamine B	124.688	8.85	7.63	8.00	0.356	0.708	0
Saussureamine A	103.030	7.59	7.81	7.64	0.336	0.754	0
* T2384	77.618	7.52	7.06	8.50	0.069	0.953	2

∗Control.
^aInhibition probability of cytochrome P450 2D6 enzyme.
^bPlasma protein binding: 0: binding is <90%; 1: binding is >90%; 3: binding is >95%.