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Visual-SELEX: A technology ensemble for evaluating aptamer structural similarity via 3D visual spatial conformational

Nijia Wang1,2

  • 1Department of Chemistry, Hong Kong Baptist University, Kowloon, Hong Kong, SAR China.

Journal of Bioinformatics and Computational Biology
|August 14, 2025
PubMed
Summary

This study introduces Visual-SELEX, a program evaluating three-dimensional (3D) structural similarity in single-stranded DNA (ssDNA). It reveals 3D structural consistency is crucial, offering insights beyond traditional sequence-based comparisons.

Keywords:
3D point cloudAptamer structurestructural similarityvisual analysis

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Area of Science:

  • Biochemistry
  • Computational Biology
  • Structural Biology

Background:

  • Traditional single-stranded DNA (ssDNA) similarity studies focus on base sequence identity.
  • One-dimensional sequence analysis has limitations in capturing the three-dimensional (3D) structural consistency of ssDNA aptamers.
  • Accurate evaluation of 3D spatial consistency in ssDNA is necessary for advanced applications.

Purpose of the Study:

  • To develop a program for rapid and accurate evaluation of 3D spatial consistency of ssDNA.
  • To address the limitations of sequence-only similarity assessments in nucleic acid aptamer studies.

Main Methods:

  • Designed the Visual-SELEX program for analyzing ssDNA sequence sets.
  • Employed coarse-grained and molecular dynamics (MD) simulations to generate stable 3D ssDNA structures.
  • Converted 3D structures into point cloud models for alignment and superposition analysis.

Main Results:

  • Visual-SELEX successfully generated 3D structures of ssDNA from enriched sequences.
  • The program accurately matched ssDNAs with dissimilar base sequences but similar 3D structures.
  • Demonstrated that 3D spatial similarity analysis provides richer information than sequence similarity alone.

Conclusions:

  • Visual-SELEX offers a novel approach to assess ssDNA structural similarity in three dimensions.
  • The findings highlight the importance of considering 3D structure for aptamer design and function.
  • This method enhances the understanding of ssDNA aptamer behavior and interactions.