Evaluation of peptide designing strategy against subunit reassociation in mucin 1: A steered molecular dynamics approach.

ABSTRACT: Subunit reassociation in mucin 1, a breast cancer tumor marker, is reported as one of the critical factors for its cytoplasmic activation. Inhibition of its heterodimeric association would therefore result in loss of its function and alter disease progression. The present study aimed at evaluating peptide inhibitor designing strategies that may serve as antagonist against this receptor-ligand alliance. Several peptides and their derivatives were designed based on native residues, subunit interface, hydrogen bonding and secondary structure. Docking studies with the peptides were carried on the receptor subunit and their binding affinities were evaluated using steered molecular dynamics simulation and umbrella sampling. Our results showed that among all the different classes of peptides eval

SUBMITTER: Lesitha Jeeva Kumari J 

PROVIDER: S-EPMC5560680 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature