Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches

BMC Chemistry

Table 2 Protein ligand interaction (PLI) detail of 06 top most compounds in complex with NLRP3 NACHT domain

Compound	Docking score	Docking interaction result
Compound	Docking score	Ligand		Receptor		Interaction		Distance E	E(kcal/mol)
ZINC12359085	− 8.435	S1	8	OE1	GLU	629	H-donor	3.57	− 2.5
		N2	10	CB	PRO	352	H-acceptor	3.34	− 0.6
		03	13	NH1	ARG	578	H-acceptor	2.78	− 3.2
		03	13	NH2	ARG	578	H-acceptor	2.97	− 2.0
		6-ring		CD1	ILE	411	Pi-E	3.61	− 0.6
ZINC72288245	− 9.897	C10	17	SD	Met	661	H-donor	4.09	− 0.6
		O1	3	NH2	ARG	578	H-acceptor	3.52	− 1.3
		03	15	OG1	THR	439	H-acceptor	2.78	− 2.2
		04	16	OG1	THR	439	H-acceptor	2.79	− 0.8
		04	16	NH1	ARG	578	H-acceptor	3.36	− 1.8
BA-II-51	− 12.654	S	12	CA	ALA	227	H-acceptor	3.92	− 0.5
		S	12	N	ALA	228	H-acceptor	4.31	− 1.8
		N	9	6-ring	THR	662	H-pi	4.30	− 0.9
		N	13	6-ring	THR	662	H-pi	4.45	− 0.9
BA-II-45	− 10.987	C	15	OE1	GLU	629	H-donor	3.36	− 0.5
		0	11	NH1	ARG	578	H-acceptor	2.67	− 0.7
		S	12	CA	ALA	227	H-acceptor	3.77	− 0.5
		S	12	N	ALA	228	H-acceptor	3.43	− 2.5
		N	9	6-ring	THR	662	H-pi	4.33	− 1.0
		N	13	6-ring	THR	662	H-pi	4.27	− 0.9
5,280,448	− 7.987	0	4	CA	ALA	227	H-acceptor	2.90	− 0.5
		0	1	NH2	ARG	578	H-acceptor	2.97	− 0.9
		6-ring		N	MET	408	H-donor	3.70	− 0.9
115,089	− 9.478	CO	1	OE1	GLU	629	H-donor	3.03	− 1.7
		0	4	0	ALA	227	H-donor	2.90	− 0.5
		0	1	NH2	ARG	578	H-acceptor	2.97	− 0.9
		6-ring		CG	PRO	352	Pi-H	3.70	− 0.9
Tranilast (Reference compound)	− 8.456	0	15	OE1	GLU	369	H-donor	2.84	− 2.2
		0	11	N	ALA	227	H-acceptor	3.21	− 0.8
		6-ring		NH1	ARG	578	Pi-cation	3.71	− 0.5

ISSN: 2661-801X