Exploring the Mechanism of Ling-Gui-Zhu-Gan Decoction in Ventricular Remodeling after Acute Myocardial Infarction Based on UPLC and In Vivo Experiments

Table 3

Docking results of main components of LGZGD with Caspase-1.

Chemicals	Vina score	Cavity score	Center (x, y, z)	Size (x, y, z)
ML132	−6.8	685	41, 65, 6	24, 24, 24
Atractylenolide III	−8.2	685	41, 65, 6	19, 19, 19
Isoliquiritin	−7.9	685	41, 65, 6	27, 27, 27
Glycyrrhizic acid	−7.3	685	41, 65, 6	29, 29, 29
Liquiritin	−7.1	685	41, 65, 6	24, 24, 24
Coumarin	−6.0	685	41, 65, 6	17, 24, 24
Cinnamic acid	−5.7	685	41, 65, 6	18, 24, 24
Cinnamaldehyde	−5.5	685	41, 65, 6	18, 24, 24
Cinnamic alcohol	−5.4	685	41, 65, 6	18, 24, 24

Bold represents the top three compounds’ Vina scores.