DFT Studies on the Terminal Dependent Reversible Switching of Selenoxo Peptides Induced by Cationization. Issue 15 (23rd May 2017)

• Record Type: Journal Article
• Authors: Joy, Sherin; Sureshbabu, Vommina V.; Periyasamy, Ganga
• Is Part Of: ChemistrySelect. Volume 2:Issue 15(2017)
• Page Start: 4261
• Page End: 4266
• Publication Date: 2017-05-23
• Subjects: chemical shift -- DFT -- redox switch -- rotational barrier -- selenoxo peptide; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/slct.201700480
• Languages: English
• ISSNs: 2365-6549

Abstract

Abstract: Molecular 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. Abstract : Selenoxo peptides and peptide‐selenoxo peptide hybrids have been analysed for showing conformational changes upon cationization. The phenomenon is reversible and terminal dependent and is probed using computed chemical shift values and vibrational data.