Antioxidant, Enzyme Inhibitory, and Molecular Docking Approaches to the Antidiabetic Potentials of Bioactive Compounds from Persicaria hydropiper L.

Table 2

Docking scores and report of predicted interactions of docked conformations of compounds against α-glucosidase.

S. no.	Ligand		Receptor			Interaction	Distance	E (kcal/mol)	Docking score
1	C	16	OE2	GLU	304	H-donor	3.38	−0.1	−12.4286
	C	40	O	ASP	349	H-donor	2.93	−0.1
	C	42	OD2	ASP	349	H-donor	3.88	−0.1
	C	45	OE1	GLU	276	H-donor	2.79	−0.1
	C	45	OE2	GLU	276	H-donor	3.54	−0.1
	C	52	OD2	ASP	349	H-donor	3.9	−0.1
	C	56	OD2	ASP	68	H-donor	3.17	−0.1
	O	79	ND2	ASN	241	H-acceptor	2.89	−3
	C	6	5-ring	HIS	279	H-pi	4.28	−0.1
	C	11	6-ring	PHE	157	H-pi	3.74	−0.9
	C	54	6-ring	PHE	177	H-pi	3.75	−0.3
2	C	57	O	SER	308	H-donor	4.13	−0.1	−11.9020
	C	57	O	PRO	309	H-donor	3.53	−0.1
	C	57	O	PHE	310	H-donor	3.43	−0.1
	O	69	O	ASP	349	H-donor	2.85	−1.5
	O	69	CG	GLN	350	H-acceptor	3.33	−0.1
	C	44	6-ring	PHE	157	H-pi	3.15	−0.1
	C	48	5-ring	HIS	279	H-pi	4.54	−0.1
	C	61	5-ring	HIS	279	H-pi	4.52	−0.2
3	C	3	O	ASP	349	H-donor	3.03	−1	−7.4657
	O	10	CG2	VAL	303	H-acceptor	3.87	−0.1
	O	17	CE1	TYR	313	H-acceptor	2.93	−0.4
4	C	13	OE1	GLN	350	H-donor	3.29	−0.1	−6.8211
	C	13	6-ring	PHE	300	H-pi	4.73	−0.3
	−6	ring	CD	ARG	312	pi-H	4.2	−0.1
5	C	17	OD2	ASP	68	H-donor	3.8	−0.1	−10.6611
	C	25	O	ASP	349	H-donor	3.84	−0.1
	C	25	OE1	GLN	350	H-donor	3.66	−0.1
	O	30	NE2	HIS	348	H-acceptor	2.71	−2
	C	13	5-ring	HIS	348	H-pi	4.48	−0.4
	−6	ring	CD	ARG	439	pi-H	4.15	−0.1
6	C	3	O	SER	156	H-donor	3.63	−0.1	−10.7079
	C	6	OD2	ASP	408	H-donor	3.58	−0.1
	C	27	OE1	GLN	350	H-donor	3.65	−0.2
	C	6	6-ring	PHE	311	H-pi	3.67	−0.1
	−6-ring		CB	ARG	312	pi-H	4.91	−0.2
Acarbose	C	23	OD1	ASP	214	H-donor	2.91	−0.8	−5.3602
	O	33	OE1	GLN	181	H-donor	3.25	−1
	O	34	OD2	ASP	408	H-donor	3.57	−0.5
	O	37	OD2	ASP	214	H-donor	2.86	−2.5
	O	16	ND2	ASN	347	H-acceptor	2.7	−3
	O	25	NE	ARG	312	H-acceptor	2.56	−3.5
	O	37	NE2	HIS	111	H-acceptor	2.49	−2.7
	N	32	6-ring	PHE	177	Cation-pi	4.04	−1