Synergistic coordination in 89Zr–DFO (deferoxamine) complexes: computational and experimental insights into auxiliary ligands

Jiarui Li; Chenghe Ding; Yang Gao; Lili Wen; Pingping Zhao; Zhou Lu; Rui Luo; Mingsong Shi; Georg Schreckenbach; Xiaoan Li; Zhiming Wang

doi:10.1039/D5QI00879D

Synergistic coordination in ⁸⁹Zr–DFO (deferoxamine) complexes: computational and experimental insights into auxiliary ligands†

Jiarui Li,

‡^ab Chenghe Ding,‡^c Yang Gao,

*^ab Lili Wen,^b Pingping Zhao,^a Zhou Lu,

^c Rui Luo,^d Mingsong Shi,

^c Georg Schreckenbach,

*^e Xiaoan Li

*^cf and Zhiming Wang

^ab

Author affiliations

* Corresponding authors

^a Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu, Sichuan 611731, China
E-mail: ygaoxs@gmail.com, ygaoxs@uestc.edu.cn

^b Shimmer Center, Tianfu Jiangxi Laboratory, Chengdu 641419, China

^c NHC Key Laboratory of Nuclear Technology Medical Transformation, Mianyang Central Hospital, School of Medicine, University of Electronic Science and Technology of China, Mianyang, Sichuan, China
E-mail: lixiaoan@sc-mch.cn

^d Department of Nuclear Medicine, Mianyang Central Hospital, Mianyang 621000, China

^e Department of Chemistry, University of Manitoba, Winnipeg, Manitoba R3T 2N2, Canada
E-mail: schrecke@cc.umanitoba.ca

^f Department of Gastroenterology, National Clinical Key Specialty, Mianyang Central Hospital, School of Medicine, University of Electronic Science and Technology of China, Mianyang 621000, China

Abstract

This study combines computational and experimental methods to investigate how auxiliary ligands enhance thermodynamic stability in hexacoordinate ⁸⁹Zr–DFO (deferoxamine) complexes. Strong electrostatic interactions favour HPO₄²⁻ over H₂O, Cl⁻, CO₃²⁻ and C₂O₄²⁻, indicating superior stability for advanced medical diagnostics and treatment applications.

Inorganic Chemistry Frontiers

Synergistic coordination in ⁸⁹Zr–DFO (deferoxamine) complexes: computational and experimental insights into auxiliary ligands†

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Synergistic coordination in ⁸⁹Zr–DFO (deferoxamine) complexes: computational and experimental insights into auxiliary ligands

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