A Computational and Chemical Design Strategy for Manipulating Glycan-Protein Recognition.

ABSTRACT: Glycans are complex biomolecules that encode rich information and regulate various biological processes, such as fertilization, host-pathogen binding, and immune recognition, through interactions with glycan-binding proteins. A key driving force for glycan-protein recognition is the interaction between the π electron density of aromatic amino acid side chains and polarized C─H groups of the pyranose (termed the CH-π interaction). However, the relatively weak binding affinity between glycans and proteins has hindered the application of glycan detection and imaging. Here, computational modeling and molecular dynamics simulations are employed to design a chemical strategy that enhances the CH-π interaction between glycans and proteins by genetically incorporating electron-rich tryptophan deri

SUBMITTER: Zhu Q 

PROVIDER: S-EPMC11199974 | biostudies-literature | 2024 Jun

REPOSITORIES: biostudies-literature