Table 3 The docking results of top-ranked 5 compounds towards NLRP3
Compound | Docking score (kcal/mol) | H-Bond interactions | Hydrophobic interactions |
|---|---|---|---|
Glepidotin A | − 8.9 | GLN495, SER497 | ALA98, ARG222, PRO223, VAL224, PHE281, LEU499 |
Licochalcone a | − 8.6 | ALA99, THR310 | ALA98, PRO223, VAL224, ILE282, VAL285, TYR314, ILE445, PHE446, PHE450 |
Rivularin | − 8.5 | ARG449, ASP533 | ALA98, ILE282 |
Acacetin | − 8.3 | ALA99, ARG222, GLN495, SER497 | ALA98, VAL224, TYR503 |
Baicalein | − 8.3 | TYR314 | ILE282, TYR503, MET532 |