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. 2024 Mar 27;25(7):3734. doi: 10.3390/ijms25073734

Figure 2.

Figure 2

Docking of the four newly designed analogs into PF74-bound HIV-1 CA (PDB ID: 4XFZ) [37]. Control docking was conducted with 2, GS-6207 (Glide score = −13.41 kcal/mol). Predicted binding modes of (A) compound 5a (Glide score = −12.31 kcal/mol); (B) compound 6a (Glide score = −12.73 kcal/mol); (C) compound 5b (Glide score = −14.07 kcal/mol); and (D) compound 6b (Glide score = −10.32 kcal/mol). Hydrogen bonding interactions are depicted as pink dashed lines. CANTD is shown in orange cartoon and adjacent CACTD in gold cartoon, with key residues around binding site shown as orange sticks. The nitrogen, oxygen, fluorine and chlorine atoms are colored blue, red, light blue, and green, respectively.