Fig. 11 | Scientific Reports

Fig. 11

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

Fig. 11

Molecular dynamic simulation involving 15a and SAHA with HDAC1. (A) Backbone root-mean-square deviations (RMSD) of HDAC1 throughout the 100 ns molecular dynamics simulation, with the 15a-HDAC1 complex depicted by a blue line and the SAHA-HDAC1 complex shown by a red line. (B) The Root mean square fluctuation (RMSF) values of HDAC1 when complexed with 15a (red) versus those complexed with SAHA (green) over the span of 100 ns. (C) The count of hydrogen bonds formed between the protein and the ligands during their structural rearrangement.

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