Table 5 The MMPBSA Binding Free Energy Calculation (kcal/mol) of selected hits
From: Identification of new potent NLRP3 inhibitors by multi-level in-silico approaches
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 |