Table 3.

List of hydrogen bonding and hydrophobic interactions of nonpeptidyl and peptidyl inhibitors with the amino acids of caspase-3.

Inhibitors	Residues involved
	Hydrogen bond	Hydrophobic interaction
Nonpeptidyl
Rosmarinic acid	ARG179, SER236, GlN283, ARG341, PHE381	HIS237, CYS285, SER339, TRP340, and ARG341
Curcumin	ARG179, and SER343	HIS237, GLN283, ALA284, TYR338, SER339, TRP340, ARG341, and PHE381
Luteolin	ARG179, SER236, GLN283, and TYR338	HIS237, CYS285, TYR338, SER339, ARG341, and PHE381
Huperzine A	ARG179	HIS237, CYS285, TYR338, SER339, TRP340, and ARG341
Peptidyl
Tetrapeptide aldehyde    AC-DEVD-CHO	ARG179, SER236, GlN283, ARG341, SER343, and SER339	HIS237, CYS285, TRP340, ARG341, and SER343

Bold and italic amino acids represent similar interaction as observed for peptidyl inhibitor.