A New Insight into the Study of Neural Cell Adhesion Molecule (NCAM) Polysialylation Inhibition Incorporated the Molecular Docking Models into the NMR Spectroscopy of a Crucial Peptide–Ligand Interaction

2025/12/22 by Huang Ri-bo, Bo Lü, Si-Ming Liao +2 · 1 voice
Neuroscience · Biochemistry, Genetics and Molecular Biology · #Neurogenesis and neuroplasticity mechanisms #Glycosylation and Glycoproteins Research #RNA Research and Splicing

paper · pdf · doi:10.3390/biom16010019

openalex created_date 2025/12/22 · openalex publication_date 2025/12/22 · openalex updated_date 2026/07/23

Abstract

The expression of polysialic acid (polySia) on the neuronal cell adhesion molecule (NCAM) is called NCAM-polysialylation, which is strongly related to the migration and invasion of tumor cells and aggressive clinical status. During the NCAM polysialylation process, polysialyltransferases (polySTs), such as polysialyltransferase IV (ST8SIA4) or polysialyltransferase II (ST8SIA2), can catalyze the addition of CMP-sialic acid (CMP-Sia) to the NCAM to form polysialic acid (polySia). In this study, the docking models of polysialyltransferase IV (ST8Sia4) protein and different ligands were predicted using Alphafold 3 and DiffDock servers, and the prediction accuracy was further verified using the NMR experimental spectra of the interactions between polysialyltransferase domain (PSTD), a crucial peptide domain in ST8Sia4, and a different ligand. This combination strategy provides new insights into a quick and effective screening for inhibitors of tumor cell migration.

Citations

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Discussions

• Paper: https://doi.org/10.3390/biom16010019 Newsletter: https://recep2244.github.io/portfolio/newsletter/2026-01-29-issue-35/ [bsky, 0 points, 0 comments]