Table 3 Molecular docking results.

Title	Compound	Target	XP Gscore	MM-GBSA dG Bind (kcal/mol)
DPP4_6B1E—prepared 1145	TMAO	DPP4	− 5.44	− 22.02
PPARA_7E5I—prepared 1145		PPARA	− 3.43	− 19.58
SRC_4K11—prepared 1145		SRC	− 3.02	− 18.83
PARP1		PARP1	− 2.45	− 11.31
CBS		CBS	− 2.44	− 8.84
MAPK8		MAPK8	− 2.23	64.78
MAPK1 _8AOJ—prepared 1145		MAPK1	− 2.12	− 13.72
HMOX1_6EHA—prepared 1145		HMOX1	− 2.07	− 15.67
LCN2		LCN2	− 2.04	− 15.13
PPARG		PPARG	− 2.01	0.56
ALB		ALB	− 0.73	− 9.41

This table displays the molecular docking results. The MM-GBSA calculation analysis was performed on the active sites of ligand compound TMAO and 11 proteins. MM-GBSA dG Bind could approximately represent the binding free energy of small molecules with proteins. The lower the binding free energy, the higher the binding stability of ligand TMAO with proteins.

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