Atomistic molecular dynamics simulations of bioactive engrailed 1 interference peptides (EN1-iPeps).

ABSTRACT: The neural-specific transcription factor Engrailed 1 - is overexpressed in basal-like breast tumours. Synthetic interference peptides - comprising a cell-penetrating peptide/nuclear localisation sequence and the Engrailed 1-specific sequence from the N-terminus have been engineered to produce a strong apoptotic response in tumour cells overexpressing EN1, with no toxicity to normal or non Engrailed 1-expressing cells. Here scaled molecular dynamics simulations were used to study the conformational dynamics of these interference peptides in aqueous solution to characterise their structure and dynamics. Transitions from disordered to α-helical conformation, stabilised by hydrogen bonds and proline-aromatic interactions, were observed throughout the simulations. The backbone of the wild-type

SUBMITTER: Gandhi NS 

PROVIDER: S-EPMC5976472 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature