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DFT-based analysis of siderophore-metal ion interaction for efficient heavy metal remediation

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Abstract

Siderophores have great application potential in metal pollutant remediation because of their effective cost and friendly impact on the environment. However, the practical use of siderophores in the remediation of specific metals is rather limited because of the weak nonspecific interactions between the siderophores and different metals. Thus, screening for a siderophore with optimal interaction with a specific metal would be necessary. In this study, the interaction between metal ions and moieties that donate the oxygen ligands for the coordination of four types of siderophore (hydroxamates, catecholates, phenolates, and carboxylates) was modeled and analyzed. As revealed by DFT-based analysis, the four types of siderophore generally exhibited selection preference for different metal ions in the order Ga3+  > Al3+  > Fe3+  > Cr3+  > Ni2+  > Cu2+  > Zn2+  > Co2+  > Mn2+  > Hg2+  > Pb2+  > Cd2+, which was determined mainly by the electronegativity of the siderophore functional groups, the electronegativity of the metals, and the ionic radius of the metals, as well as the interaction between the siderophores and the metals. Moreover, the effect of linear or nonlinear (cyclic) structure on the affinity of each siderophore for different metal ions was evaluated. In most situations, metal-bound cyclic siderophores were found to be more stable than their linear counterparts. Thus, proper siderophores for the remediation of metal pollution may be rapidly screened using this model.

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Acknowledgements

We thank Professor Alan K Chang (Wenzhou University) for revising the language of the manuscript.

Funding

This work was supported by Zhejiang Provincial Natural Science Foundation of China [grant number LY23D060001], the National Natural Science Foundation of China [grant number 31670402], and the National Key R&D Program of China [grant number 2018YFD0901504].

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Authors and Affiliations

  1. National and Local Joint Engineering Research Center of Ecological Treatment Technology for Urban Water Pollution, Zhejiang Provincial Key Laboratory for Water Environment and Marine Biological Resources Protection, College of Life and Environmental Science, Wenzhou University, Zhong-Xin Street, Wenzhou, 325035, China

    Yi-Cheng Xu, Nan Li, Xiufeng Yan & Hui-Xi Zou

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  1. Yi-Cheng Xu
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  2. Nan Li
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  3. Xiufeng Yan
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  4. Hui-Xi Zou
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Contributions

Xu Yi-Cheng: methodology, software, investigation, and writing—original draft. Li Nan: resources and visualization. Yan Xiufeng: conceptualization and supervision. Zou Hui-Xi: conceptualization, writing—review and editing, and funding acquisition.

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Correspondence to Hui-Xi Zou.

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Xu, YC., Li, N., Yan, X. et al. DFT-based analysis of siderophore-metal ion interaction for efficient heavy metal remediation. Environ Sci Pollut Res 30, 91780–91793 (2023). https://doi.org/10.1007/s11356-023-28854-6

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