Journal of Computer-Aided Molecular Design

, Volume 32, Issue 3, pp 487–496 | Cite as

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

  • Krishna P. Singh
  • Lokesh Baweja
  • Olaf Wolkenhauer
  • Qamar Rahman
  • Shailendra K. GuptaEmail author


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.


Graphene Graphene oxide Hepcidin Molecular dynamics simulations Nanotoxicology 



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.

Compliance with Ethical Standards

Disclosure of interest

The authors report no conflicts of interest.

Supplementary material

10822_2018_103_MOESM1_ESM.docx (16 kb)
Supplementary material 1 (DOCX 15 KB)
10822_2018_103_MOESM2_ESM.docx (15 kb)
Supplementary material 2 (DOCX 14 KB)


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Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  • Krishna P. Singh
    • 1
    • 2
  • Lokesh Baweja
    • 3
  • Olaf Wolkenhauer
    • 4
    • 5
  • Qamar Rahman
    • 2
  • Shailendra K. Gupta
    • 1
    • 4
    Email author
  1. 1.CSIR-Indian Institute of Toxicology ResearchLucknowIndia
  2. 2.Amity Institute of BiotechnologyAmity University Uttar PradeshLucknowIndia
  3. 3.Indian Institute of Technology GandhinagarGandhinagarIndia
  4. 4.Department of Systems Biology & BioinformaticsUniversity of RostockRostockGermany
  5. 5.Stellenbosch Institute for Advanced Study (STIAS)Wallenberg Research Centre at Stellenbosch UniversityStellenboschSouth Africa

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