Investigating Conformational Dynamics of Lewis Y Oligosaccharides and Elucidating Blood Group Dependency of Cholera Using Molecular Dynamics.

ABSTRACT: Cholera is caused by Vibrio cholerae and is an example of a blood-group-dependent disease. Recent studies suggest that the receptor-binding B subunit of the cholera toxin (CT) binds histo-blood group antigens at a secondary binding site. Herein, we studied the conformational dynamics of Lewis Y (Le^Y) oligosaccharides, H-tetrasaccharides and A-pentasaccharides, in aqueous solution by conducting accelerated molecular dynamics (aMD) simulations. The flexible nature of both oligosaccharides was displayed in aMD simulations. Furthermore, aMD simulations revealed that for both oligosaccharides in the free form, ⁴C₁ and ¹C₄ puckers were sampled for all but GalNAc monosaccharides, while either the ⁴C₁ (GlcNAc, Gal,

SUBMITTER: Roy R 

PROVIDER: S-EPMC7057322 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature