Comparison of results from in vitro activity assay and in silico 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.