Fig. 2: Design and optimization of DAPY-typed HIV-1 NNRTIs targeting the main chains of the residues in tolerant region I. | Communications Chemistry

Fig. 2: Design and optimization of DAPY-typed HIV-1 NNRTIs targeting the main chains of the residues in tolerant region I.

From: Discovery of diarylpyrimidine derivatives bearing piperazine sulfonyl as potent HIV-1 nonnucleoside reverse transcriptase inhibitors

Fig. 2: Design and optimization of DAPY-typed HIV-1 NNRTIs targeting the main chains of the residues in tolerant region I.

a The cocrystal structure of ETR/RT (PDB code: 3MEC). b Predicted binding mode of BH-11c bound to the NNIBP (PDB code: 3MEC). c Predicted binding mode of newly designed representative compound 18a1 bound to the NNIBP (PDB code: 3MEC). The docking was performed using the Surflex-Dock of SYBYL-X 2.0, and the results were shown by PyMOL (http://www.pymol.org/). The distance between ligands and residues is indicated by dashed line. The bond angle is indicated by an arc dashed line.

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