Comparison of results from <i>in vitro</i> activity assay and <i>in silico</i> docking analysis.

Ranking (in vitro) was based on IC50 values, which were determined by more than three independent experiments and expressed as average ± SD. Ranking (in silico) is from S2 Table. A-D-11, A-H-11, and E-H-05 used for IC50 determination were from commercial sources whereas the other 12 compounds were from the Pathogen Box. A, EhAPSK structure-A; B, EhAPSK structure-B; and C, EhAPSK structure-C. PDB IDs shown inside parentheses indicate the template tertiary structures used for generating the homology modeling EhAPSK structures.