Urease and α-Chymotrypsin Inhibitory Activities and Molecular Docking Studies of Alkaloids Isolated from Medicinal Plant Isatis minima Bunge

Table 4

Potential interaction research and docking score of dock conformation towards α-chymotrypsin enzyme.

S. no.	Docking scores	Ligand	Receptor				Interaction	Distance	E (kcal/mol)
1	−7.6644	O 44	CA	MET	192	(A)	H-acceptor	3.33	−0.2
		5-Ring	CB	HIS	57	(A)	Pi-H	4.58	−0.4
		6-Ring	CB	HIS	57	(A)	Pi-H	4.66	−0.4
		6-Ring	NZ	LYS	93	(A)	Pi-cation	3.53	−0.2
		5-Ring	CG	MET	192	(A)	Pi-H	4	−0.4
		5-Ring	CA	TRP	215	(A)	Pi-H	4.75	−0.2
		6-Ring	CA	TRP	215	(A)	Pi-H	4.35	−0.3
		6-Ring	N	GLY	216	(A)	Pi-H	3.96	−0.3
2	−7.0753	O 1	CA	MET	192	(A)	H-acceptor	3.34	−0.5
		O 32	NZ	LYS	93	(A)	H-acceptor	3.2	−0.7
		5-Ring	CB	HIS	57	(A)	Pi-H	4.34	−0.2
		6-Ring	CB	HIS	57	(A)	Pi-H	4.74	−0.2
		6-Ring	CE	LYS	93	(A)	Pi-H	4.31	−0.3
		6-Ring	CG	MET	192	(A)	Pi-H	4.99	−0.3
		5-Ring	OG	SER	195	(A)	Pi-H	3.7	−0.2
		6-Ring	CA	TRP	215	(A)	Pi-H	4.92	−0.2
		6-Ring	CA	TRP	215	(A)	Pi-H	4.01	−0.6
		6-Ring	CB	TRP	215	(A)	Pi-H	4.08	−0.4
		6-Ring	N	GLY	216	(A)	Pi-H	4.17	−0.2
3	−7.6647	O 44	O	SER	195	(A)	H-donor	3.9	−0.4
		C 45	SD	MET	192	(A)	H-donor	4.12	−0.3
		O 1	O	ASP	102	(A)	H-donor	3.73	−0.4
		O 16	NH	GLY	216	(A)	H-acceptor	3.39	−0.1
		O 30	NH	MET	192	(A)	Pi-H	4.44	−0.1
		6-Ring	CG	MET	192	(A)	Pi-H	3.73	−0.3
		6-Ring	CA	TRP	215	(A)	Pi-H	4.61	-0.2
4	−7.5727	O 20	NZ	LYS	175	(A)	H-acceptor	2.94	−6.4
		O 35	CA	MET	192	(A)	H-acceptor	3.62	−0.2
		O 35	CG	MET	192	(A)	H-acceptor	3.99	−0.1
		6-Ring	CG	MET	192	(A)	Pi-H	4.39	−0.2
		6-Ring	CA	TRP	215	(A)	Pi-H	4.15	−0.5
		6-Ring	N	GLY	216	(A)	Pi-H	4.41	−0.1