Table 5. The hydrogen bond interactions between the NRF-2 (PDB-id: 2FLU) and small molecules - withaferin A and withanone.

Protein	Small molecule	Hydrogen bond interactions	Distance (Å)	Binding energy (Kcal/mol)
NRF2 (PDB-id: 2FLU)	Withaferin A	Ala (69) N-H…O2	2.74	−7.87
		Phe (71) N-H…O2	3.44
		Ala (72) N-H…O3	2.52
		Gln (75) OE1-H…O4	3.51
		Leu (76) O6-H…O	2.87
	Withanone	Leu (84) O-H…O5	3.13	−6.46
		Gln (75) O-H…O5	3.38
		Gln (75) NE2-H…O6	2.95
		Phe (71) N-H…O1	2.95
		Phe (70) N-H…O1	3.06
		Ala (69) N-H…O1	2.58