Structural Insights into Endostatin-Heparan Sulfate Interactions Using Modeling Approaches.

ABSTRACT: Glycosaminoglycans (GAGs) play a key role in a variety of biological processes in the extracellular matrix (ECM) via interactions with their protein targets. Due to their high flexibility, periodicity and electrostatics-driven interactions, GAG-containing complexes are very challenging to characterize both experimentally and in silico. In this study, we, for the first time, systematically analyzed the interactions of endostatin, a proteolytic fragment of collagen XVIII known to be anti-angiogenic and anti-tumoral, with heparin (HP) and representative heparan sulfate (HS) oligosaccharides of various lengths, sequences and sulfation patterns. We first used conventional molecular docking and a docking approach based on a repulsive scaling-replica exchange molecular dynamics technique, as well

SUBMITTER: Uciechowska-Kaczmarzyk U 

PROVIDER: S-EPMC11397277 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature