Conformational Profile of Galactose-α-1,3-Galactose (α-Gal) and Structural Basis of Its Immunological Response.

ABSTRACT: Small carbohydrates present a rich and complex conformational landscape whose accurate description is a significant challenge for computational molecular science, yet essential for understanding their physicochemical properties, biological roles, and medical implications. Galactose-α-1,3-galactose (α-Gal) is a notable example of a disaccharide that remains insufficiently characterized despite being implicated in the life-threatening anaphylactic response known as alpha-Gal syndrome. Here we present a thorough conformational analysis of α-Gal using a unique combination of techniques, ranging from classical dynamics to a staged automatic conformer generation and screening using a quantum-mechanics-based protocol elaborated in the present work. The results reveal a remarkably constrained and

SUBMITTER: Santra G 

PROVIDER: S-EPMC12015390 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature