Fig. 10 | Scientific Reports

Fig. 10

From: Design and synthesis of thiazole-based hydroxamate histone deacetylase inhibitors with potent antitumor efficacy by inducing apoptosis, pyroptosis and cell cycle arrest

Fig. 10

Molecular binding model involving 15a and SAHA with HDAC1. (A) The three-dimensional binding configuration of 15a (orange) in the active site of HDAC1. The representations of the protein and the ligands, HDAC1 and 15a, are depicted using cartoon and stick formats respectively, with important residues highlighted as green sticks, while hydrogen bonds are indicated by red dashed lines. (B) A diagrammatic representation illustrating the interactions between the residue sites of HDAC1 and 15a, created with the BIOVIA Discovery Studio Visualizer software. The ligand is represented by a gray line; green dashed lines signify conventional hydrogen bonds, light green dashed lines denote Van der Waals interactions, deep pink dashed lines depict Pi–Pi stacking, and light pink dashed lines illustrate Alkyl interactions. (C) The three-dimensional binding configuration of SAHA (illustrated in red) in the active site of HDAC1. The representations of the protein and ligands, HDAC1 and SAHA, follow the same format as above, with key residues marked as green sticks and hydrogen bonds indicated by red dashed lines. (D) The three-dimensional binding configuration of SAHA (illustrated in red) in the active site of HDAC1. The representations of the protein and ligands, HDAC1 and SAHA, follow the same format as above, with key residues marked as green sticks and hydrogen bonds indicated by red dashed lines.

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