Molecular docking analysis showed that each key active ingredient (quercetin, luteolin, kaempferol, stigmasterol, resveratrol, fisetin, gamma-sitosterol, and beta-sitosterol) of XTG had a favorable binding affinity for the core target (AKT1, JUN, RELA, MAPK8, NFKB1, EDN1, and NOS3), further supporting the potential molecular mechanisms of XTG in CAD. Here, NOS3 is linked to coronary artery disorder.