Table 5.

Docking results of compounds 3a–g, 3i–k, and 3m with human mast cell tryptase (PDB: 2ZA5) in silico.

Molecules	Estimated Total Energy (kcal/mol) a	Binding Affinity (kcal/mol) b	Residue Chain A c
3a	−100.957	−8.7	HIS42, ARG153
3b	−100.858	−9.0	ASP147, GLN206
3c	−97.333	−8.6	HIS42, ASP147 ARG153, GLN206
3d	−100.224	−9.1	HIS42, ASP146, GLN206
3e	−87.828	−8.6	TRP145, GLN206
3f	−98.296	−8.7	HIS42, TYR81, TRP145, ASP147, GLN206
3g	−95.208	−8.7	HIS42, TYR81, TRP145, ASP147, GLN206
3i	−100.404	−8.0	HIS42, ASP147
3j	−100.032	−8.3	HIS42, ARG153
3k	−97.9363	−7.5	TYR39, TYR81, ARG153, LEU154
3m	−86.146	−8.6	HIS42, TYR81, TRP145, ASP147

^a Estimated total energy values were calculated by iGEMDOCK [59]. ^b Binding affinity of ligands to the macromolecule was calculated with the use of PyRx [60]. ^c The residues of monomer A which took part in H bonding are represented.