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Results of in silico docking of 1 with DPP4. Panel A – predicted interaction of a generated samoamide A (1) conformer library with the surface-colored allosteric inhibition site. Panel B – predicted molecular interactions of a low energy conformer at the location shown in panel A; red bond lines denote predicted solvent exposure outside of the interaction cleft of the enzyme. Panel C – legend generated from Molecular Operating Environment (MOE) Software for panel B.
