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

Abstract

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.