Towards the development of novel Trypanosoma brucei RNA editing ligase 1 inhibitors

BMC Pharmacology

Table 1 Ligand modifications to enhance interactions with protein residues deep in the binding pocket

ID	Compound	Energy (kcal/mol)
A		-10.78
B		-10.22

To try to improve binding, modifications were made to the S5 core (4,5-dihydroxynaphthalene-2,7-disulfonate), the portion of S5 predicted to bind deep within the Tb REL1 binding pocket. AutoGrow generated only two compounds with greater predicted binding affinities than the core itself (compounds a and b). The predicted binding energy associated with the lowest-energy AutoDock cluster (Energy) is listed in the second column.