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

Table 3

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

S. no.	Ligand		Receptor				Interaction	Distance	E (kcal/mol)	Docking score
1	C	6	OD1	ASP	197	(A)	H-donor	3.38	−0.1	−6.9473
	C	16	OD1	ASP	300	(A)	H-donor	3.54	−0.1
	C	16	OD2	ASP	300	(A)	H-donor	3.42	−0.1
	C	32	OD2	ASP	300	(A)	H-donor	3.64	−0.1
	C	59	OE2	GLU	240	(A)	H-donor	3.59	−0.1
	O	79	OD2	ASP	197	(A)	H-donor	2.56	−1.9
	O	79	CB	TYR	62	(A)	H-acceptor	3.36	−0.3
	O	79	NE2	HIS	101	(A)	H-acceptor	2.98	−1
2	C	6	OD2	ASP	197	(A)	H-donor	3.93	−0.1	−6.6032
	C	11	OD1	ASP	300	(A)	H-donor	3.44	−0.1
	O	69	NH2	ARG	195	(A)	H-acceptor	3.23	−0.3
	O	69	NE2	HIS	299	(A)	H-acceptor	3.45	−0.2
3	O	10	CZ2	TRP	58	(A)	H-acceptor	3.38	−0.1	−4.2675
4	C	5	OD2	ASP	197	(A)	H-donor	3.33	−0.1	−4.3894
	O	19	NH2	ARG	195	(A)	H-acceptor	2.88	−1.7
	O	19	NE2	HIS	299	(A)	H-acceptor	2.93	−4.4
	6-ring		CB	ALA	198	(A)	pi-H	3.73	−0.4
5	C	13	OD1	ASP	300	(A)	H-donor	2.94	−0.2	58.5320
6	C	6	O	THR	163	(A)	H-donor	3.71	−0.1	−4.0766
	O	25	CD2	LEU	162	(A)	H-acceptor	3.84	−0.1
	6-ring		CD1	LEU	162	(A)	pi-H	4.31	−0.2
P.C	O3F	7	OD2	ASP	300	(A)	H-donor	2.59	−2.5	−4.0028
	O29	55	O	TYR	62	(A)	H-donor	2.65	−3.2
	O2A	70	OE2	GLU	240	(A)	H-donor	2.72	−3.3
	O3A	72	OE1	GLU	240	(A)	H-donor	2.75	−3.4
	O9F	16	NE2	HIS	305	(A)	H-acceptor	2.92	−4.1

P.C: positive control/standard.