. 2024 Jan 4;14:1320062. doi: 10.3389/fphar.2023.1320062

TABLE 6.

The ligands and PARP-1, TNF-α and IL-6 interactions.

Compounds	Conventional hydrogen bond			Interacting amino acid residues
	PARP1	TNF-α	IL-6	PARP 1	TNF-α	IL-6
Dihydroxybenzoic acid	3	0	3	TYR907 GLY863 HIS862 SER904 ^a ASP766 ^a ASP770 ^a	TYR135 LEU133	LEU62 LEU165 ^a LEU6 ^a
Dihydroxybenzoic acid	3	0	3	TYR907 GLY863 HIS862 SER904 ^a ASP766 ^a ASP770 ^a	TYR135 LEU133	SER169
Caffeic acid	4	5	2	GLU988 ^a TYR907 HIS862 ^a GLY863 ^a SER904 ^a	GLY198 ^a ILE134 ^a TYR195 ^a LEU196 ^a SER136 ^a LEU133	ILE136 ^a GLN127 ^a
Quinic acid	5	4	6	SER864 ^a GLU763 ^a ASN767 ^a ASN868 ^a ARG878 ^a	LEU 196 ^a TYR195 ^a TYR195 ^a TYR195 ^a	LEU62 ^a LEU64 LEU64 ^a
						PRO65 ^a LEU165 ^a SER169
						GLU172 ^a GLU172 ^a
Homovanillic acid malate	4	2	1	GLY863 ^a SER904 ^a SER904 ^a PHE897 TYR896 TYR896 ^a	TYR135 LEU133	ASP140 ^a
Homovanillic acid malate	4	2	1	GLY863 ^a SER904 ^a SER904 ^a PHE897 TYR896 TYR896 ^a	SER136 ^a LEU196 ^a	ASP140 ^a
Dihydroxybenzoic acid glucoside	5	3	3	TYR907 SER864 ^a GLY863 ^a SER904 ^a SER904 ^a HIS862 GLU763 ^a HIS862	ALA94 ^a VAL93 PRO96 SER223 ^a ASN168 ^a	GLU23 ^a SER22 ^a
Dihydroxybenzoic acid glucoside	5	3	3		ALA94 ^a VAL93 PRO96 SER223 ^a ASN168 ^a	SER22 ^a ASP26
Coumaroyl glucose	6	3	6	ARG878 ^a ASP770 ^a ASP770 ^a ASN868 ^a ASN767 ^a GLU763 SER864 ^a TYR907 HIS862	TYR195 ^a TYR227 ^a TYR135 LEU133 ILE134 ^a	THR82 ^a ASN63 ^a LEU64 ^a
Coumaroyl glucose	6	3	6		TYR195 ^a TYR227 ^a TYR135 LEU133 ILE134 ^a	LEU64 ^a GLU93 ^a GLU933 ^a LYS86
Vanillic acid glucoside	7	3	3	ASN767 ^a SER864 ^a SER864 ^a GLY863 ^a TYR896 HIS862 SER904 ^a TYR907 ASP766 ^a GLU763 ^a	GLN178 ^a GLU192 TYR191 ^a TRP190 LYS174 GLN178	GLN175 ^a ARG30 ^a
Vanillic acid glucoside	7	3	3		GLN178 ^a GLU192 TYR191 ^a TRP190 LYS174 GLN178	LEU178 ARG182 ^a
Coumaroyl quinic acid	2	2	3	TYR896 ^a SER904 ^a GLY863 TYR907 HIS862	LEU133 GLY198 ^a GLY197 ^a LEU233	PHE74 SER76 ^a SER76 ^a GLU172 SER176 ^a
Caffeoyl glucose	8	1	3	ASP770 ^a ASP770 ^a ARG87 ^a PHE897 ^a TRP861 ^a SER904 ^a HIS862 TYR907 SER864 ^a ASP766 ^a	LEU233 ^a LEU233 LEU133 GLY198	LEU64 ^a LYS66 ^a PRO139 GLU93 GLU93 ^a
Sinapoyl glucose	3	3	2	ASP766 ^a ASN767 ^a SER864 ^a TYR907 ARG878 SER904	TYR195 ^a TYR195 ^a TYR227 ^a LEU233 LEU133 ILE231 TYR135	LYS66 SER169 GLU172 ^a SER176 ^a PHE74
Sinapoyl glucose	3	3	2	ASP766 ^a ASN767 ^a SER864 ^a TYR907 ARG878 SER904	TYR195 ^a TYR195 ^a TYR227 ^a LEU233 LEU133 ILE231 TYR135	GLU69
Isorhamnetin glucoside	4	4	4	GLY888 ^a TYR896 TYR907 TYR907 ALA898 SER904 ^a HIS862 HIS862 SER864 ^a GLY863 ^a GLU763	GLN178 ^a PRO176 ^a GLN178 ^a GLU192 ^a GLU192 LYS174 TYR191	LYS66 ^a PRO65 LYS86 GLU93 GLU93 ^a GLU93 THR137 ^a
Caffeic acid pentosyl glucuronide	5	3	4	SER864 ^a SER864 ^a GLY863 ^a SER904 ^a TRP861 ^a TYR896 TYR907	LEU233 ^a LEU233 LEU133 TYR195 ^a ILE134 ^a	LEU33 ^a ASP34
Caffeic acid pentosyl glucuronide	5	3	4		LEU233 ^a LEU233 LEU133 TYR195 ^a ILE134 ^a	ARG182 ^a ARG182
Silymarin (ref)	5	2	2	LYS903 GLY863 ^a GLU763 HIS862 SER864 ^a ASN868 ASP766 ^a ASP770 ^a ILE879 ^a GLY876 ARG878	ILE173 PRO193 ALA172 PHE140 ^a ASN168 ^a LEU139	ARG179 GLN175 ^a LEU178 ARG182
Silymarin (ref)	5	2	2		ILE173 PRO193 ALA172 PHE140 ^a ASN168 ^a LEU139	MET67 ^a

^{^a}

Amino acid residue involved in H-bond formation.