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Chitooligosaccharide-metal ions complexes: insights from molecular dynamics simulations

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Abstract

The present study investigated the interactions between chitooligosaccharides (COS) and metal ions (Fe2+, Zn2+, and Mg2+) through the analysis of molecular dynamics (MD) simulations. The results indicate that each of the Fe2+, Zn2+, and Mg2+ ions formed complexes with 1.35, 1.32, and 1.37 COS molecules, whereas each of the COS combined with 2.22 of Fe2+, 2.21 of Zn2+, and 2.37 of Mg2+ ions, respectively. Two coordination patterns with COS to Fe2+/Zn2+/Mg2+ ratios of 1:1 or 2:1 were observed in the complex systems and formed a bridge and/or pendant structure. The nitrogen atoms on the amino groups and the oxygen atoms on the hydroxyl groups of the COS chain combined with the Fe2+/Zn2+/Mg2+ ions through the formation of metal-N and metal-O coordination bonds. The stability of the generated COS-Fe2+/Zn2+/Mg2+ complexes were characterized in the following order based on the calculations of their respective molecule interaction energies: COS-Zn2+ > COS-Fe2+ > COS-Mg2+.

MD simulation of COS in water system containing metal ions was performed using Amber 12 software. The chelating models between COS and metal ions as pendant and bridge structure were confirmed in the complex system

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Acknowledgments

This study was funded by the National Key R&D Program of China (2017YFD0400105-05), the Zhejiang Natural Science Foundation of China (LY18C200008), the Postdoctoral Science Foundation funded project, China (Grant No. 2016M590663 and 2017T100518), and the Public Welfare Project of Zhejiang Province, China (Grant No. 2016C32081). We thank LetPub (www.letpub.com) for its linguistic assistance during the preparation of this manuscript.

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Authors and Affiliations

  1. School of Medicine and Pharmacy, Ocean University of China, Qingdao, China

    Bin Zhang, Dan-dan Lv & Chun-dong Fang

  2. Key Laboratory of Health Risk Factors for Seafood of Zhejiang Province, College of Food Science and Pharmacy, Zhejiang Ocean University, No.1, Haida South Road, Lincheng Changzhi Island, Zhoushan, Zhejiang Province, 316022, People’s Republic of China

    Bin Zhang

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  1. Bin Zhang
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  2. Dan-dan Lv
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Correspondence to Bin Zhang.

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Zhang, B., Lv, Dd. & Fang, Cd. Chitooligosaccharide-metal ions complexes: insights from molecular dynamics simulations. Colloid Polym Sci 296, 245–250 (2018). https://doi.org/10.1007/s00396-017-4239-x

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