Issue 26, 2024

Bayesian optimization of glycopolymer structures for the interaction with cholera toxin B subunit

Abstract

The optimal structure of synthetic glycopolymers for GM1 mimetics was determined through Bayesian optimization. The interactions of glycopolymers carrying galactose and neuraminic acid units in different compositions with cholera toxin B subunit (CTB) were assessed by an enzyme-linked immunosorbent assay (ELISA). Gaussian process regression, using the ELISA results, predicted the composition of glycopolymers that would exhibit stronger interactions with CTB. Following five cycles of optimization, the glycopolymers carrying 60 mol% galactose and 25 mol% neuraminic acid demonstrated an IC50 value of 75 μM for CTB, representing the lowest value among the synthesized glycopolymers.

Graphical abstract: Bayesian optimization of glycopolymer structures for the interaction with cholera toxin B subunit

Supplementary files

Article information

Article type
Communication
Submitted
03 Mar 2024
Accepted
28 May 2024
First published
29 May 2024
This article is Open Access
Creative Commons BY license

Nanoscale, 2024,16, 12406-12410

Bayesian optimization of glycopolymer structures for the interaction with cholera toxin B subunit

M. Nagao, O. Nakahara, X. Zhou, H. Matsumoto and Y. Miura, Nanoscale, 2024, 16, 12406 DOI: 10.1039/D4NR00915K

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