Table 5.

The MMPBSA Binding Free Energy Calculation (kcal/mol) of selected hits

Compounds	VDW	EEL	ESURF	EGB	TOTAL
ZINC12359085-NLRP3	− 37.5939	− 23.4732	− 4.984	24.5632	− 27.6039
ZINC72288245-NLRP3	− 34.8148	− 17.9546	− 4.8781	32.2457	− 25.4018
BA-II-51-NLRP3	− 32.2448	− 24.7622	− 4.7821	31.8731	− 29.9161
BA-II-45-NLRP3	− 48.4418	− 217.2169	− 6.2746	242.3794	− 29.5539
5,280,448-NLRP3	− 35.5954	− 9.5877	− 4.9215	27.3970	− 22.7076
115,089-NLRP3	− 34.8148	− 17.9546	− 4.8781	32.2457	− 25.4018
Tranilast-NLRP3	− 38.4999	− 24.7469	− 5.1639	43.3896	− 25.0211