Table 3. The hydrogen bond interactions between the p53 (PDB-id: 3D09) and small molecules - withaferin A and withanone.

Protein	Small molecule	Hydrogen bond interactions	Distance (Å)	Binding energy (Kcal/mol)
p53 (PDB-id: 3D09)	Withaferin A	Arg (282) NH1-H…O6	3.23	−10.18
		Tyr (126) O6-H…O	2.77
		Tyr (126) N-H…O6	2.92
		Leu (111) O-H…O1	3.13
		Leu (111) N-H…O1	3.29
		Asn (268) ND2 (A)-H…O2	3.08
		Asn (268) O2-H…OD1(A)	2.98
	Withanone	Leu (111) O4-H…O	2.48	−7.98
		Leu (111) O-H…O5	3.03
		Leu (111) N-H…O5	3.08
		Leu (111) N-H…O6	3.36
		Phe (113) O2-H…O	2.67
		Phe (113) O2-H…N	3.02
		Phe (113) N-H…O1	3.16

The symbol (A) denotes the A-conformation of the molecule.