Features of spatial structures of cyclosporins D, E and G revealed by NMR and MD simulations

Cyclosporins D, E and G were characterised by NMR spectroscopy, and backbone flexibility was studied by molecular dynamics simulation. Structures of the molecules were characterised by nuclear Overhauser effect spectroscopy, which revealed that the studied peptides have many common features. Molecular dynamics simulation showed that nanosecond dynamics of the backbone occurs in all cyclosporins, except CsE, which raised a question of how it can influence its biological activity. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, cyclosporins D, E, and G were characterized by NMR spectroscopy and molecular dynamics simulation to investigate their structure features and backbone flexibility. It was found that these peptides share common characteristics, with the exception of CsE, which lacks backbone dynamics at the nanosecond timescale, raising questions about its biological activity.