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Biomolecules
Volume 16
Issue 1
10.3390/biom16010019
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

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

by
Ri-Bo Huang
1,2,
Bo Lu
1,†,
Si-Ming Liao
1,†,
Xue-Hui Liu
3 and
Guo-Ping Zhou
1,2,*
1
National Key Laboratory of Non-Food Biomass Energy Technology, Institute of Biological Science and Technology, Guangxi Academy of Sciences, 98 Daling Road, Nanning 530007, China
2
Rocky Mount Life Science Institute, Rocky Mount, NC 27804, USA
3
Institute of Biophysics, Chinese Academy of Sciences, Beijing 100101, China
*
Author to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Biomolecules 2026, 16(1), 19; https://doi.org/10.3390/biom16010019
Submission received: 20 October 2025 / Revised: 12 December 2025 / Accepted: 15 December 2025 / Published: 22 December 2025
(This article belongs to the Section Molecular Biophysics: Structure, Dynamics, and Function)
Versions Notes

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.
Keywords: cancer cell migration; neuronal cell adhesion molecule (NCAM); cytidine monophosphate-sialic acid (CMP-Sia); polysialyltransferase (polyST); polysialyltransferase domain (PSTD); polybasic region (PBR); cytidine monophosphate (CMP); lactoferrin (LFcinB11); artificial intelligence (AI); Alphafold (AF); low molecular weight heparin (LMWH); molecular docking; NMR spectroscopy cancer cell migration; neuronal cell adhesion molecule (NCAM); cytidine monophosphate-sialic acid (CMP-Sia); polysialyltransferase (polyST); polysialyltransferase domain (PSTD); polybasic region (PBR); cytidine monophosphate (CMP); lactoferrin (LFcinB11); artificial intelligence (AI); Alphafold (AF); low molecular weight heparin (LMWH); molecular docking; NMR spectroscopy

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MDPI and ACS Style

Huang, R.-B.; Lu, B.; Liao, S.-M.; Liu, X.-H.; Zhou, G.-P. 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. Biomolecules 2026, 16, 19. https://doi.org/10.3390/biom16010019

AMA Style

Huang R-B, Lu B, Liao S-M, Liu X-H, Zhou G-P. 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. Biomolecules. 2026; 16(1):19. https://doi.org/10.3390/biom16010019

Chicago/Turabian Style

Huang, Ri-Bo, Bo Lu, Si-Ming Liao, Xue-Hui Liu, and Guo-Ping Zhou. 2026. "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" Biomolecules 16, no. 1: 19. https://doi.org/10.3390/biom16010019

APA Style

Huang, R.-B., Lu, B., Liao, S.-M., Liu, X.-H., & Zhou, G.-P. (2026). 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. Biomolecules, 16(1), 19. https://doi.org/10.3390/biom16010019

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