LC-MS/MS profiling of Tipuana tipu flower, HPLC-DAD quantification of its bioactive components, and interrelationships with antioxidant, and anti-inflammatory activity: in vitro and in silico approaches

Ibrahim, Rana M.; Abdel-Baki, Passent M.; El-Rashedy, Ahmed A.; Mahdy, Nariman E.

doi:10.1186/s12906-024-04467-5

BMC Complementary Medicine and Therapies

Table 4 Molecular docking data of selected phenolic compounds in the target active sites

From: LC-MS/MS profiling of Tipuana tipu flower, HPLC-DAD quantification of its bioactive components, and interrelationships with antioxidant, and anti-inflammatory activity: in vitro and in silico approaches

Compounds	Hydrogen bonds between atoms of compounds and amino acids of receptor					S- score (binding energy) (kcal/mol)
	Atoms	receptor		Type	Distance (Å)
	Atoms	Atoms	Residues	Type	Distance (Å)
Human cyclooxygenase-2
Chlorogenic acid	O3	OD1	Asn24	H-donor	3.27	-7.80
Chlorogenic acid	O20	O	Cys21	H-donor	2.82	-7.80
Esculetin	O16	OE1	Glu451	H-donor	2.91	-5.05
Esculin	O16	OE1	Glu 451	H-donor	-2.88	-7.37
Ferulic acid	O23	O	Gly30	H-donor	2.94	-5.60
Kaempferol-3-glucoside	O22	N	Cys26	H-acceptor	3.22	-8.57
	O12	O	Gly121	H-donor	2.79
	O24	OD2	Asp111	H-donor	2.86
	O39	OE1	Glu451	H-donor	-2.6
	O43	O	Glu451	H-donor	-1.8
	6-ring	CG	Pro139	Pi-H	4.15
Narcissin	O47	SG	Cys26	H-donor	4.01	-5.13
Narcissin	O47	O	Cys26	H-donor	2.64	-5.13
Orientin	O40	O	Pro140	H-donor	2.80	-8.11
Orientin	O52	SG	Cys145	H-donor	3.80	-8.11
Vitexin	O5	ND2	Asn19	H-acceptor	3.26	-7.05
Vitexin	O34	N	Cys32	H-acceptor	2.83	-7.05
Human 5-lipoxygenase
Chlorogenic acid	O20	OE1	Gln 141	H-donor	2.79	-7.55
Chlorogenic acid	O23	O	Val110	H-donor	3.07	-7.55
Esculetin	O18	O	Val 110	H-donor	2.88	-5.22
	O3	NZ	Lys394	H-acceptor	2.91
Esculin	O39	O	Val 110	H-donor	2.71	-6.81
	O3	N	Asp166	H-acceptor	3.30
Ferulic acid	O23	O	Pro 98	H-donor	3.01	-5.29
Kaempferol-3-glucoside	O35	OE2	Glu134	H-donor	2.66	-8.83
	O39	NH1	Arg101	H-acceptor	3.40
	O39	N	Val 110	H-acceptor	3.23
Narcissin	O43	OE1	Gln141	H-donor	2.74	-5.74
Narcissin	O47	OD2	Asp166	H-donor	2.88	-5.74
Orientin	O22	O	Val107	H-donor	2.70	-8.58
Orientin	O36	N	Val110	H-acceptor	2.97	-8.58
Vitexin	O25	O	Trp102	H-donor	3.14	-6.13
Vitexin	O78	CD	Arg138	H-acceptor	3.44	-6.13
Human Nitric oxide synthase (NOS) enzymes synthesize
Chlorogenic acid	O26	SG	Cys200	H-donor	3.43	-5.76
Esculetin	O16	O	Asn370	H-donor	2.84	-4.21
Esculin	O16	OG	Ser242	H-donor	3.16	-5.80
	O27	OE2	Glu377	H-donor	2.83
Ferulic acid	6-ring	CB	Arg199	Pi-H	4.48	-5.10
Kaempferol-3-glucoside	O39	O	Trp372	H-donor	2.95	-8.23
	O43	OE2	Glu377	H-donor	2.95
	O51	N	Ile201	H-acceptor	3.22
	6-ring	CB	CYS200	pi-H	4.03
	6-ring	6-ring	PHE369	pi-H	3.86
	6-ring	6-ring	TRP194	pi-H	3.69
Narcissin	O75	OH	Tyr347	H-acceptor	3.07	-7.54
Orientin	O40	OE2	Glu377	H-donor	2.95	-7.92
	O44	OE2	Glu377	H-donor	2.95
	C2	6-ring	Tyr489	H-Pi	4.71
	6-ring	5-ring	Trp194	Pi-pi	3.91
	6-ring	5-ring	Trp194	Pi-pi	3.82
Vitexin	O24	OG	Ser242	H-donor	2.95	-6.23
Vitexin	O42	OE2	Glu377	H-donor	3.00	-6.23

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