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Impact of graphene-based nanomaterials (GBNMs) on the structural and functional conformations of hepcidin peptide

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Abstract

Graphene-based nanomaterials (GBNMs) are widely used in various industrial and biomedical applications. GBNMs of different compositions, size and shapes are being introduced without thorough toxicity evaluation due to the unavailability of regulatory guidelines. Computational toxicity prediction methods are used by regulatory bodies to quickly assess health hazards caused by newer materials. Due to increasing demand of GBNMs in various size and functional groups in industrial and consumer based applications, rapid and reliable computational toxicity assessment methods are urgently needed. In the present work, we investigate the impact of graphene and graphene oxide nanomaterials on the structural conformations of small hepcidin peptide and compare the materials for their structural and conformational changes. Our molecular dynamics simulation studies revealed conformational changes in hepcidin due to its interaction with GBMNs, which results in a loss of its functional properties. Our results indicate that hepcidin peptide undergo severe structural deformations when superimposed on the graphene sheet in comparison to graphene oxide sheet. These observations suggest that graphene is more toxic than a graphene oxide nanosheet of similar area. Overall, this study indicates that computational methods based on structural deformation, using molecular dynamics (MD) simulations, can be used for the early evaluation of toxicity potential of novel nanomaterials.

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Acknowledgements

SKG and KPS acknowledge the Council of Scientific and Industrial Research (CSIR) India Network Projects GENESIS (BSC0121), NANOSHE (BSC0112) and INDEPTH (BSC0111). SKG and OW acknowledge University of Rostock, Rostock, Germany.

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Authors and Affiliations

  1. CSIR-Indian Institute of Toxicology Research, 226001, Lucknow, India

    Krishna P. Singh & Shailendra K. Gupta

  2. Amity Institute of Biotechnology, Amity University Uttar Pradesh, Lucknow, 226028, Lucknow, India

    Krishna P. Singh & Qamar Rahman

  3. Indian Institute of Technology Gandhinagar, 382355, Gandhinagar, India

    Lokesh Baweja

  4. Department of Systems Biology & Bioinformatics, University of Rostock, 18051, Rostock, Germany

    Olaf Wolkenhauer & Shailendra K. Gupta

  5. Stellenbosch Institute for Advanced Study (STIAS), Wallenberg Research Centre at Stellenbosch University, 7600, Stellenbosch, South Africa

    Olaf Wolkenhauer

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  1. Krishna P. Singh
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  2. Lokesh Baweja
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  3. Olaf Wolkenhauer
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  4. Qamar Rahman
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Correspondence to Shailendra K. Gupta.

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Olaf Wolkenhauer, Qamar Rahman, Shailendra K. Gupta have contributed equally to this work.

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Singh, K.P., Baweja, L., Wolkenhauer, O. et al. Impact of graphene-based nanomaterials (GBNMs) on the structural and functional conformations of hepcidin peptide. J Comput Aided Mol Des 32, 487–496 (2018). https://doi.org/10.1007/s10822-018-0103-4

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  • DOI: https://doi.org/10.1007/s10822-018-0103-4

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