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

Table 3

Potential interaction research and docking score of dock conformations towards Bacillus pasteurii urease.

S. no.	Docking scores	Ligand	Receptor				Interaction	Distance	E (kcal/mol)
1	−7.1082	C 30	6-Ring	TRP	225	(C)	H-Pi	4.08	−0.1
		6-Ring	CA	GLY	167	(C)	Pi-H	4.9	−0.1
		5-Ring	CB	HIS	324	(C)	Pi-H	4.06	−1.4
		6-Ring	CB	HIS	324	(C)	Pi-H	4.79	−0.3
		5-Ring	CD2	HIS	324	(C)	Pi-H	4.04	−0.3
		6-Ring	5-Ring	HIS	324	(C)	Pi-Pi	3.8	0
2	−5.9783	C 24	SG	CYS	322	(C)	H-donor	3.45	−0.1
		O 32	NZ	LYS	169	(C)	H-acceptor	3.13	−1.9
		C 40	5-Ring	HIS	324	(C)	H-Pi	3.98	−0.3
		5-Ring	CD	LYS	169	(C)	Pi-H	4.13	−0.4
3	−8.6876	N 11	OD2	HIS	323	(C)	H-donor	2.75	−3.6
		O 42	N	HIS	323	(C)	H-donor	2.66	−1.7
		O 30	NZ	HIS	222	(C)	H-acceptor	2.87	−2.5
4	−7.8349	C 1	OD1	ASP	224	(C)	H-donor	3.34	−0.2
		C 41	OD1	ASP	332	(C)	H-donor	3.58	−0.2