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Molecular docking was performed to better understand the potency. (A) Crystal structure of monkey TLR7 bound to R848 (PDB entry 5GMH). (B) Docking results for R848, 16b, 17b, and 19b compared to the experimental binding affinity as shown in Table 1. (C) Predicted interactions of compound 17b with the TLR7 guanosine binding site. (D) Illustration of the key interactions observed between compound 17b and the binding site.
