ArticleChemistry (Weinheim an der Bergstrasse, Germany)2025
Conformational Profile of Galactose-α-1,3-Galactose (α-Gal) and Structural Basis of Its Immunological Response.
Article in Chemistry (Weinheim an der Bergstrasse, Germany), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Human monoclonal antibodies targeting α-Gal restrict IgE engagement of α-Gal syndrome allergens.The Journal of clinical investigation · 2026Article
- Enhanced Detection of αGal Using a Novel Monoclonal IgG1 Antibody: Comparative Evaluation with IgM Antibody [Clone M86].Journal of personalized medicine · 2025Article
- Conformational Profile of Galactose-α-1,3-Galactose (α-Gal) and Structural Basis of Its Immunological Response.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
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Authors and funding
2 authors.
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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 rigid conformational profile that is minimally responsive to solvation. Subsequently, we study the binding of α-Gal to the M86 antibody using multiscale hybrid (QM/MM) calculations. Quantum mechanical analysis of the binding in terms of non-covalent interactions, local energy decomposition, and quantities derived from the quantum theory of atoms in molecules, enable us to identify and quantify the key interactions that form the structural basis of α-Gal's immunological response.
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