New panx-1 blockers: synthesis, biological evaluation and molecular dynamic studies

HIGHLIGHTS

SUMMARY

With the aim to identify the amino_acids of Panx-1 channel involved in the binding of the compounds, the authors reported the docking and the molecular dynamic study of the most representative newly synthesised compounds. For this study, a reduced-size Panx-1 channel obtained from PDB was used (PDB code 7DWB) and this reduced structure contains all amino_acids within a distance of approximately 2.5 nm from the "CBX binding_site". The ligands were placed in the binding_site through AUTODOCK 4.2, and the best pose found by AUTODOCK was subjected to a MD . . .

 



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