DFT Studies on the Terminal Dependent Reversible Switching of Selenoxo Peptides Induced by Cationization

Abstract

AbstractMolecular switches based on various isomers of selenoxo peptides and peptide−selenoxo peptide hybrids have been studied using DFT methods. The conformers are found to switch structures differently with respect to the position of selenoxo bond either at amino or carboxylate end of peptides in response to cationization. The switch is reversible and controllable, which has been monitored using computed vibrational data and NMR chemical shift values. More preferably, switching can be probed using C−N stretching frequencies of both states. Further, the conformational change during oxidation might explain the role of selenoxo peptides in biological systems.