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

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dc.contributor.author Singh, Krishna P.
dc.contributor.author Baweja, Lokesh
dc.contributor.author Wolkenhauer, Olaf
dc.contributor.author Rahman, Qamar
dc.contributor.author Gupta, Shailendra K.
dc.date.accessioned 2018-02-15T11:29:14Z
dc.date.available 2018-02-15T11:29:14Z
dc.date.issued 2018-03
dc.identifier.citation Singh, Krishna P.; Baweja, Lokesh; Wolkenhauer, Olaf; Rahman, Qamar and Gupta, Shailendra K., “Impact of graphene-based nanomaterials (GBNMs) on the structural and functional conformations of hepcidin peptide”, Journal of Computer-Aided Molecular Design, DOI: 10.1007/s10822-018-0103-4,Vol. 32, Issue 3, pp 487–496, March . 2018. en_US
dc.identifier.issn 0920-654X
dc.identifier.issn 1573-4951
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/3467
dc.identifier.uri http://dx.doi.org/10.1007/s10822-018-0103-4
dc.description.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. en_US
dc.description.statementofresponsibility by Krishna P. Singh, Lokesh Baweja ,Olaf Wolkenhauer, Qamar Rahman and Shailendra K. Gupta
dc.format.extent Vol. 32, Issue 3, pp 487–496
dc.language.iso en en_US
dc.publisher Springer Verlag en_US
dc.subject Graphene en_US
dc.subject Graphene oxide en_US
dc.subject Hepcidin en_US
dc.subject Molecular dynamics simulations en_US
dc.subject Nanotoxicology en_US
dc.title Impact of graphene-based nanomaterials (GBNMs) on the structural and functional conformations of hepcidin peptide en_US
dc.type Article en_US
dc.relation.journal Journal of Computer-Aided Molecular Design


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