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Multi-dimensional microenvironment engineering in heteroleptic coordination cages for programmable biomimetic

Xiao-Dan Xie1, Qixia Bai2, Zhe Zhang2

  • 1Key Laboratory of Green Chemistry and Technology of Ministry of Education, College of Chemistry, Sichuan University, 29 Wangjiang Road, Chengdu 610064, P. R. China. qi.zhang.ch@scu.edu.cn.

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|August 29, 2025
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Summary

Researchers created a dual-cage platform for precise control over artificial receptors. This system enables systematic cavity engineering, significantly enhancing binding capabilities for biomimetic receptor design.

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Area of Science:

  • Supramolecular Chemistry
  • Materials Science
  • Nanotechnology

Background:

  • Optimizing artificial receptors demands control over binding motif identity, quantity, and spatial distribution.
  • Conventional systems face challenges in coordinating these parameters for receptor engineering.
  • Metal-organic cages (MOCs) offer potential for tailored receptor design.

Purpose of the Study:

  • To develop a novel platform for systematic cavity engineering of heteroleptic metal-organic cages.
  • To enable precise control over functional group placement and ratios within MOCs.
  • To establish quantitative design principles for enhanced biomimetic receptor performance.

Main Methods:

  • Development of a complementary dual-cage platform (Pd2A3B/Pd2A2B2) for heteroleptic MOCs.
  • Site-selective endo-functionalization to engineer cage cavities.
  • Systematic variation of functional group quantity (1-4), hetero-group ratios (1:3, 2:2, 3:1), and site-specific mutations.

Main Results:

  • Construction of 53 distinct nanocages with tailored microenvironments using five functional groups.
  • Achieved atomic-level cavity editing through precise functionalization.
  • Demonstrated a 131% binding enhancement for an anionic guest in an optimized hetero-cage compared to conventional homoleptic receptors.

Conclusions:

  • The dual-cage platform provides unprecedented control over artificial receptor design.
  • Quantitative design principles for biomimetic receptors were established.
  • This approach facilitates the development of highly efficient and selective molecular recognition systems.