New Benzoxazole Derivatives as Antiprotozoal Agents: In Silico Studies, Synthesis, and Biological Evaluation

Figure 3

Binding modes of compounds 5a (a) and 4a (b) into the PfPNP active site; along with the interacting amino acids represented as labeled tube models, in a ball and stick model (left), the ligands are depicted. The binding cavities’ channel surfaces are presented in purple, and the ligand surfaces are represented in blue (right).

(a)

(b)