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

Table 2

Potential interaction research and docking score of dock conformations towards Jack bean urease.

S. no.	Docking scores	Ligand		Receptor				Interaction	Distance	E (kcal/mol)
1	−10.825	C	30	SG	CME	592	(A)	H-donor	3.12	−0.2
		C	32	O	GLN	635	(A)	H-donor	3.67	−0.1
		C	34	SG	CME	592	(A)	H-donor	3.11	−0.2
		C	36	O	ARG	439	(A)	H-donor	2.81	−0.1
		N	45	O	ALA	436	(A)	H-donor	2.86	−2.9
		N	40	CB	ARG	439	(A)	H-acceptor	3.21	−0.3
		N	40	CB	ALA	440	(A)	H-acceptor	3.95	−0.1
		NI	902	OQ2	KCX	490	(A)	Metal	1.99	−6.3
		NI	902	ND1	HIS	519	(A)	Metal	2.14	−4.5
		NI	902	OQ1	KCX	490	(A)	Ionic	3.39	−2.3
		NI	902	OQ2	KCX	490	(A)	Ionic	1.99	−16.4
		5-Ring		NH2	ARG	439	(A)	Pi-cation	3.91	−0.6
		5-Ring		CB	ALA	440	(A)	Pi-H	3.82	−0.2
2	−8.9541	C	22	O	ALA	636	(A)	H-donor	3.5	−0.1
		O	1	NH1	ARG	609	(A)	H-acceptor	3.77	−0.6
		O	32	CA	HIS	593	(A)	H-acceptor	4.3	−0.1
		6-Ring		5-Ring	HIS	593	(A)	Pi-Pi	3.94	0
3	−13.1927	O	16	CA	ALA	440	(A)	H-acceptor	3.49	−0.5
		O	16	CB	ALA	636	(A)	H-acceptor	4.03	−0.2
		O	30	NH2	ARG	439	(A)	H-acceptor	3.09	−3.7
		O	44	NH2	ARG	609	(A)	H-acceptor	3.13	−2.5
		C	24	5-Ring	HIS	593	(A)	H-Pi	3.89	−0.1
		C	45	5-Ring	HIS	593	(A)	H-Pi	4.33	−0.1
		6-ring		5-Ring	HIS	593	(A)	Pi-Pi	3.95	0
4	−11.2329	C	29	O	ARG	439	(A)	H-donor	3.86	−0.1
		O	20	NH2	ARG	439	(A)	H-acceptor	2.87	−5.8
		O	35	NE2	HIS	492	(A)	H-acceptor	3	−1.7
		O	35	CE1	HIS	519	(A)	H-acceptor	2.88	−0.1
		O	35	NI	NI	902	(A)	Metal	2.71	−1.7
		NI	902	OQ2	KCX	490	(A)	Metal	1.99	−6.3
		NI	902	ND1	HIS	519	(A)	Metal	2.14	−4.5
		NI	901	OQ1	KCX	490	(A)	Metal	2.08	−5.2
		NI	901	OD1	ASP	633	(A)	Metal	2.12	−4.2
		NI	901	OQ2	KCX	490	(A)	Ionic	3.39	−2.4
		NI	901	OD1	ASP	633	(A)	Ionic	2.12	−14.1
		6-Ring		CZ	CME	592	(A)	Pi-H	3.73	−0.3