Mechanisms of Fuling Zexie decoction against metabolic dysfunction-associated steatotic liver disease: Integrative metabolomics, gut microbiota and serum pharmacochemistry

Table 3 Docking information between Fuling Zexie decoction-derived key compounds and core targets

Component	Target	Binding-energy (kcal/mol)	Amino acid residues
8beta-Methoxyatractylenolide I	PLA2G2A	-5.2	Gly-32
Liquiritigenin	PLA2G2A	-6.1	Lys-62
Atractylenolide II	MAOA	-9	Ile-325, Ile-335, Ile-180, Phe-208, Phe-352, Leu-337, and Glu-216
7-Hydroxycoumarin	MAOA	-7.8	Val-244, Leu-277, and Ala-44
[6]-gingerdione	MAOA	-7.9	Glu-216, Tyr-407
4,4’-Dihydroxy-2-methoxychalcone	MAOA	-9.3	Glu-43, Ala-44, and Arg-51
1-Dehydro-[8]-gingerdione	MAOA	-8.9	Val-244, Glu-43, Arg-45, Gly-21, and Gly-22
1-Dehydro-[10]-gingerdione	MAOA	-8.1	Tyr-444
Atractylenolide II	MPO	-5.1	Glu-181
7-Hydroxycoumarin	XDH	-5.8	Arg-1053, Ser-1185, and Gln-562
7-Hydroxycoumarin	MIF	-8	Asn-97, Ile-64, and Lys-32
[6]-gingerdione	MIF	-7.1	Tyr-36, Tyr-95, Lys-32, and Pro-1
6-Shogaol	MIF	-6.8	Lys-32, Asn-97
Dehydrotrametenonic acid	MIF	-4.7	Pro-15, Glu-21
1-dehydro-[8]-gingerdione	MIF	-6.3	His-40, His-62, Asn-97, and Tyr-99
1-dehydro-[10]-gingerdione	MIF	-6.1	Tyr-99, His-62, Ser-60, and Asn-6
10-gingerdione	MIF	-6.5	Tyr-99, His-62
7-Hydroxycoumarin	CYP1A2	-8.8	Gly-316, Asp-313
[6]-gingerdione	CYP1A2	-7.8	Thr-124
7-Hydroxycoumarin	ALDH2	-5.9	Arg-329
6-Shogaol	ALDH2	-7.3	Asp-457, Gln-289
10-gingerdione	ALDH2	-8.8	Leu-269, Trp-168
7-Hydroxycoumarin	ACHE	-7.6	His-447
[6]-gingerdione	ACHE	-8.1	Ser-125, Tyr-124, Gly-121, and Ser-203
4,4’-dihydroxy-2-methoxychalcone	ACHE	-10.0	His-447, Tyr-341
Liquiritigenin	ACHE	-9.6	Trp-86, Gly-121, Gly-122, and Ser-203
Eburcoic acid	ACHE	-9.2	Phe-295
16,23-oxidoalisol B	NOS2	-11.2	Arg-381
Alisol F-24-acetate	NOS2	-9.3	Trp-463, Tyr-491, Phe-369, Trp-194, and Ile-201
Trans-cinnamaldehyde	NOS2	-7.5	Phe-369, Leu-209, and Trp-194
Glycyrrhetinic acid	NOS2	-8.9	Lys-497
4,4’-dihydroxy-2-methoxychalcone	NOS2	-9.5	Trp-372, Tyr-489
Dehydrotrametenonic acid	NOS2	-10	Trp-372
Eburcoic acid	NOS2	-10	Trp-372
16α, 25-dihydroxyeburiconic acid	NOS2	-10	Arg-381
Dehydrotrametenolic acid	NOS2	-9.8	Trp-461, Ile-462, Phe-476, Trp-463, and Ile-201
16α-hydroxydehydrotrametenolic acid	NOS2	-10.2	Arg-381, Val-465
11-deoxyalisol A	NOS2	-9.1	E377, Y347
Alisol F-24-acetate	GSTM1	-6.4	Trp-7, Leu-59, and Asn-58
Alisol F	TKT	-8.5	Gln-290, Lys-144, Lys-140, and Lys-232
Trans-cinnamaldehyde	ADH4	-6	Phe-325, Tyr-95, and Thr-184
Cinnamic acid	MAOB	-7.5	Gly-12, Gly-13, and Arg-36
4,4’-dihydroxy-2-methoxychalcone	MAOB	-10.1	Thr-196
Liquiritigenin	MAOB	-9.1	Gly-434
6-Shogaol	GSTP1	-5.6	Arg-70, Asp-94, Arg-70, Asn-66, and Gln-64
Dehydrotrametenonic acid	PLA2G4A	-5.6	Asp-99, Arg-59, and Asp-55
Poricoic acid A	PLA2G4A	-4.8	Thr-104, Thr-90, and Arg-59
16α-hydroxydehydrotrametenolic acid	PLA2G4A	-5.8	Asp-55, Lys-58
Betaine	GOT1	-4	Gly-109, Ser-258, and Ala-110
Betaine	GOT2	-3.5	Ser-118, Glu-119

Gly: Glycine; Lys: Lysine; His: Histidine; Ile: Isoleucine; Phe: Phenylalanine; Leu: Leucine; Glu: Glutamate; Val: Valine; Ala: Alanine; Tyr: Tyrosine; Arg: Arginine; Ser: Serine; Gln: Glutamine; Asn: Asparagine; Pro: Proline; Thr: Threonine; Asp: Aspartate; Trp: Tryptophan.