HPLC-DAD phenolics analysis, α-glucosidase, α-amylase inhibitory, molecular docking and nutritional profiles of Persicaria hydropiper L.

Mahnashi, Mater H.; Alqahtani, Yahya S.; Alyami, Bandar A.; Alqarni, Ali O.; Alqahl, Sultan A.; Ullah, Farhat; Sadiq, Abdul; Zeb, Alam; Ghufran, Mehreen; Kuraev, Alexey; Nawaz, Asif; Ayaz, Muhammad

doi:10.1186/s12906-022-03510-7

BMC Complementary Medicine and Therapies

Table 3 Results of molecular docking studies with the identified compounds against α-glucosidase

From: HPLC-DAD phenolics analysis, α-glucosidase, α-amylase inhibitory, molecular docking and nutritional profiles of Persicaria hydropiper L.

S. No	Ligand		Receptor			Interaction	Distance	E (kcal/mol)	Docking score
1	O	14	ND2	ASN	347	H-acceptor	3.29	−2.9	−7.43843651
1	O	15	ND2	ASN	347	H-acceptor	3.02	−2.4
2	O	9	OE2	GLU	276	H-donor	2.58	−1.2	−11.3185654
	O	13	O	ASP	349	H-donor	2.77	−1.9
	O	18	NH1	ARG	439	H-acceptor	2.74	−3
3	O	33	OE1	GLN	350	H-donor	3.04	−0.6	−9.3436832
	O	24	ND2	ASN	347	H-acceptor	3.24	−1.3
	O	24	6-ring	PHE	300	H-pi	3.36	−0.5
4	O	12	OD2	ASP	408	H-donor	2.99	−2	−10.572752
	O	19	NE2	HIS	111	H-acceptor	3.27	−3.5
	O	20	NH1	ARG	212	H-acceptor	3.29	− 2.9
	O	20	NH2	ARG	212	H-acceptor	3.15	−2.1
	O	20	NH1	ARG	212	ionic	3.29	−2.8
	O	20	NH2	ARG	212	ionic	3.15	−3.6
5	O	14	ND2	ASN	347	H-acceptor	2.93	−3.4	−8.25566006
5	C	16	6-ring	PHE	300	H-pi	3.99	−0.5
6	O	18	NE2	HIS	348	H-acceptor	2.99	−0.8	−7.69557381
7	O	18	OE1	GLN	350	H-donor	3.36	−0.6	−9.5489674
	O	22	OE1	GLN	350	H-donor	3.06	−2.5
	O	41	5-ring	HIS	279	H-pi	3.6	− 2.6
8	C	5	O	ASP	349	H-donor	3.21	−0.1	−18.5305271
	O	17	OE1	GLN	350	H-donor	2.77	−2
	C	43	OD2	ASP	349	H-donor	3.78	−0.1
	C	45	OE1	GLU	276	H-donor	3.86	−0.1
	C	52	OD2	ASP	68	H-donor	3.21	−0.2
	O	56	OD2	ASP	68	H-donor	2.79	−6.8
	O	19	CD2	PHE	300	H-acceptor	3.17	−0.1
	O	41	ND2	ASN	347	H-acceptor	3.35	−0.1
	O	16	NH2	ARG	312	ionic	2.76	−6.3
	−6	ring	CZ	PHE	177	pi-H	4.24	−0.1
	−6	ring	NH1	ARG	439	pi-cation	4.27	−0.4
9	C	26	OD1	ASP	214	H-donor	3.52	−0.2	−13.9830008
	C	30	OD1	ASP	214	H-donor	3.7	−0.1
	O	35	OD2	ASP	349	H-donor	2.89	−3.7
	O	40	OE1	GLN	181	H-donor	3.57	−0.1
	O	35	NH1	ARG	439	H-acceptor	2.86	−0.3
	O	38	NE2	HIS	348	H-acceptor	2.78	−5.9
	O	39	NE2	HIS	348	H-acceptor	2.89	−2.1
	O	40	NE2	HIS	111	H-acceptor	3.1	−1.6
	O	38	NH1	ARG	212	ionic	3.25	−3
	O	38	NH2	ARG	212	ionic	2.91	−5.1
	O	39	NH2	ARG	212	ionic	3.31	− 2.7
	C	26	6-ring	TYR	71	H-pi	4.79	−0.1
	O	33	6-ring	PHE	177	H-pi	3.06	−0.2
10	C	5	O	ASP	349	H-donor	3.34	−0.4	−13.088253
	O	22	OE1	GLN	350	H-donor	3.06	−0.2
	C	32	OD2	ASP	68	H-donor	3.16	−0.2
	O	40	OE1	GLN	181	H-donor	2.72	−1.6
	O	22	CG2	VAL	303	H-acceptor	3.26	−0.1
	C	35	6-ring	PHE	177	H-pi	3.49	−0.1
	−6	ring	NE2	HIS	111	pi-H	3.91	−0.1
11	C	26	O	PHE	157	H-donor	3.55	−0.1	−13.8564711
	C	41	OD2	ASP	408	H-donor	3.37	−0.3
	O	21	CE1	PHE	177	H-acceptor	3.78	−0.1
	O	35	N	ARG	312	H-acceptor	3.4	−0.3
	O	45	CB	ARG	312	H-acceptor	3.64	−0.1
	O	45	NE	ARG	312	H-acceptor	3.12	−1.9
	O	64	CD1	PHE	158	H-acceptor	3.78	−0.1
	O	64	CE1	PHE	158	H-acceptor	3.8	−0.1
	O	64	CD1	PHE	177	H-acceptor	3.26	−0.1
	C	1	6-ring	PHE	157	H-pi	4.44	−0.1
	C	3	6-ring	PHE	157	H-pi	4.44	−0.1
	−6	ring	NH1	ARG	439	pi-cation	3.14	−0.1
12	C	4	OD1	ASP	214	H-donor	3.49	−0.1	−15.2827396
	O	10	OE1	GLN	181	H-donor	2.78	−2.4
	C	23	O	ASP	349	H-donor	3.61	−0.1
	O	20	NH2	ARG	212	H-acceptor	3.15	−0.8
	O	20	CZ	PHE	300	H-acceptor	3.89	−0.1
	O	39	NE	ARG	312	H-acceptor	2.92	−0.9
	O	39	NH2	ARG	312	H-acceptor	2.94	−0.5
	O	40	CD	ARG	312	H-acceptor	3.22	−0.1
	O	39	NE	ARG	312	ionic	2.92	−5.1
	O	39	NH2	ARG	312	ionic	2.94	−4.9
	O	40	NE	ARG	312	ionic	2.97	−4.7
	−6	ring	NE2	HIS	111	pi-H	4.84	−0.1
13	C	3	OD1	ASP	214	H-donor	3.16	− 0.3	−12.4345493
	O	16	OD1	ASP	214	H-donor	2.8	−5.3
	O	42	OE2	GLU	304	H-donor	2.75	−3.7
	O	42	CD2	PHE	300	H-acceptor	3.68	−0.1
	O	42	CD	ARG	312	H-acceptor	3.1	−0.1
	O	44	NE2	HIS	245	H-acceptor	2.91	−7.1
	O	44	CD2	HIS	279	H-acceptor	3.23	−0.3
	O	45	CD2	LEU	218	H-acceptor	4.03	−0.1
	O	45	NE2	HIS	245	H-acceptor	3.38	−1.1
	O	39	6-ring	PHE	157	H-pi	4.32	−0.4
14	O	42	OD1	ASP	214	H-donor	3.41	−0.1	− 19.8089981
	C	22	OE1	GLU	276	H-donor	3.45	−0.5
	O	27	OD2	ASP	408	H-donor	2.98	−1
	C	31	OE1	GLN	181	H-donor	3.43	−0.1
	O	40	O	TYR	71	H-donor	2.59	−1
	O	44	OE2	GLU	276	H-donor	2.96	−0.6
	O	53	OD2	ASP	349	H-donor	2.62	−3.6
	C	64	O	VAL	303	H-donor	3.36	−0.1
	O	21	CE2	PHE	300	H-acceptor	3.68	−0.1
	O	42	NH2	ARG	212	H-acceptor	2.98	−1.6
	O	44	CZ	PHE	300	H-acceptor	3.7	−0.1
	O	53	NH1	ARG	439	H-acceptor	2.72	−0.7
	O	55	CD	ARG	439	H-acceptor	3.14	−0.2
	O	68	OH	TYR	344	H-acceptor	2.96	−0.5
	−6	ring	CE1	PHE	158	pi-H	3.35	−0.2
	−6	ring	CG	GLN	350	pi-H	3.54	−0.2
	−6	ring	6-ring	PHE	177	pi-pi	3.13	0
	−6	ring	6-ring	PHE	300	pi-pi	3.97	0
15	O	23	OD2	ASP	68	H-donor	2.63	−7	−15.9700079
	O	25	O	ASP	349	H-donor	2.66	−4.3
	O	14	NE2	HIS	348	H-acceptor	3.25	−0.1
	O	19	ND2	ASN	347	H-acceptor	2.86	−3.7
	O	23	NE2	HIS	111	H-acceptor	3.44	−0.2
	−6	ring	CD	ARG	439	pi-H	4.04	−0.2
16	O	24	OE1	GLN	181	H-donor	2.88	−2.5	−12.9178295
	O	23	NE2	HIS	111	H-acceptor	3.03	−0.7
	O	23	CG2	THR	215	H-acceptor	3.53	−0.1
	O	26	CE2	PHE	300	H-acceptor	4.05	−0.1
	−6	ring	6-ring	PHE	177	pi-pi	3.8	0
17	O	29	OD2	ASP	408	H-donor	2.75	−2.2	−17.0351429
	O	29	OD1	ASP	408	H-donor	3.44	−0.1
	O	44	O	ASP	349	H-donor	2.97	−1.4
	O	23	NE2	HIS	245	H-acceptor	3.22	−2.2
	O	26	ND2	ASN	241	H-acceptor	2.93	−1
	O	48	ND2	ASN	347	H-acceptor	2.93	−2.6
	O	26	ND1	HIS	279	ionic	3.88	−0.8
	O	26	NE2	HIS	279	ionic	3.7	−1.2
	O	50	NH1	ARG	439	ionic	3.36	−2.5
	O	48	6-ring	PHE	300	H-pi	3.32	−0.2
	−6	ring	5-ring	HIS	279	pi-pi	3.91	0
18	C	10	OD2	ASP	349	H-donor	3.45	−0.8	−13.8796387
	C	19	OD1	ASN	347	H-donor	3.6	−0.1
	O	29	OE1	GLN	181	H-donor	2.79	−3.8
	O	26	NH1	ARG	212	H-acceptor	3.2	−0.3
	O	26	NH2	ARG	212	H-acceptor	2.87	−0.8
	O	26	NE2	HIS	348	H-acceptor	3.34	−1.6
	O	27	CG2	VAL	108	H-acceptor	3.54	−0.1
	C	17	5-ring	HIS	348	H-pi	4.44	−1.4
	−6	ring	NE2	HIS	111	pi-H	4.45	−0.1
19	O	43	OD1	ASP	408	H-donor	3.32	−0.8	−16.4973335
	O	25	NE	ARG	312	ionic	3.65	−1.4
	O	25	NH1	ARG	312	ionic	2.9	−5.1
	C	21	6-ring	PHE	300	H-pi	3.73	−0.3
	C	29	5-ring	HIS	279	H-pi	4.66	−0.2
	−6	ring	CD	ARG	312	pi-H	3.45	−0.1
20	C	29	OD2	ASP	408	H-donor	3.35	−0.8	− 18.9063892
	O	43	OD1	ASP	408	H-donor	3.63	−0.1
	O	45	OD2	ASP	408	H-donor	3.02	−1.2
	O	47	O	PHE	157	H-donor	3.13	−1.3
	O	45	CE1	TYR	313	H-acceptor	3.37	−0.2
	O	45	CD	ARG	439	H-acceptor	3.51	− 0.2
	C	22	6-ring	PHE	157	H-pi	3.81	−0.8
	−6	ring	NH1	ARG	439	pi-cation	4.19	−0.1
	−6	ring	6-ring	PHE	177	pi-pi	3.94	0
21	O	44	OE1	GLU	276	H-donor	2.98	−1.5	−17.2185078
	O	50	OE2	GLU	304	H-donor	2.7	−3.3
	O	52	OD2	ASP	408	H-donor	2.83	−2.9
	O	44	CG2	THR	215	H-acceptor	3.28	−0.1
	O	44	CE2	PHE	300	H-acceptor	3.55	−0.1
	−6	ring	N	ARG	312	pi-H	4.7	−0.2
	−6	ring	CB	ARG	312	pi-H	3.76	−0.1
	−6	ring	CD	ARG	312	pi-H	4.37	− 0.5
22	C	20	OD2	ASP	408	H-donor	3.25	−0.6	−18.1408939
	C	22	OD1	ASN	347	H-donor	3.34	−0.3
	O	32	OD2	ASP	408	H-donor	2.97	−4.7
	O	46	OE2	GLU	276	H-donor	3.03	−0.6
	O	38	NH2	ARG	212	H-acceptor	2.98	−0.4
	O	38	NE2	HIS	348	H-acceptor	3.15	−5.8
	O	44	ND2	ASN	347	H-acceptor	2.95	−2.2
	O	38	NH1	ARG	212	ionic	3.6	−1.5
	O	38	NH2	ARG	212	ionic	2.98	−4.6
	C	6	6-ring	PHE	177	H-pi	3.96	−0.6
	C	24	6-ring	PHE	300	H-pi	3.6	−0.1
	C	39	5-ring	HIS	348	H-pi	3.98	−0.3
	−6	ring	CB	PHE	157	pi-H	4.63	−0.4
	−6	ring	CE1	PHE	177	pi-H	3.41	−0.4
	−6	ring	NH2	ARG	212	pi-cation	4.71	−0.1
23	O	46	OD2	ASP	68	H-donor	2.8	−1.8	−16.2608795
	O	48	OD2	ASP	68	H-donor	3.1	−2.6
	O	52	OD1	ASP	214	H-donor	2.65	−2.4
	C	55	OE2	GLU	276	H-donor	3.31	−0.3
	O	14	CE2	PHE	300	H-acceptor	3.64	−0.1
	O	46	CZ	PHE	158	H-acceptor	3.67	−0.1
	O	46	NH1	ARG	439	H-acceptor	3.02	−2.6
	O	46	NH2	ARG	439	H-acceptor	2.92	−2.8
	O	52	CG2	THR	215	H-acceptor	3.78	−0.1
	C	35	6-ring	PHE	177	H-pi	3.6	−0.3
	C	55	6-ring	PHE	300	H-pi	4.77	− 0.1
24	C	2	OE1	GLN	350	H-donor	3.49	−0.3	−18.0597305
	O	24	OD2	ASP	68	H-donor	3.06	−1.2
	C	38	O	PHE	157	H-donor	3.67	−0.1
	C	42	OD2	ASP	408	H-donor	3.11	−0.1
	C	65	O	PRO	309	H-donor	3.57	−0.1
	O	71	OD1	ASN	241	H-donor	3.05	−0.2
	O	35	CE1	PHE	177	H-acceptor	3.79	−0.1
	O	69	ND2	ASN	241	H-acceptor	3.04	−1.5
	O	71	ND2	ASN	241	H-acceptor	2.93	−0.6
	C	18	6-ring	PHE	177	H-pi	3.95	− 0.1
	O	26	6-ring	PHE	177	H-pi	3.14	−0.1
	C	44	6-ring	PHE	157	H-pi	4.48	−0.7
	C	54	6-ring	PHE	157	H-pi	3.99	−0.2
	−6	ring	NH1	ARG	439	pi-cation	3.66	−0.1

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