Behavior of the E-E' Bonds (E, E' = S and Se) in Glutathione Disulfide and Derivatives Elucidated by Quantum Chemical Calculations with the Quantum Theory of Atoms-in-Molecules Approach.

ABSTRACT: The nature of the E-E' bonds (E, E' = S and Se) in glutathione disulfide (1) and derivatives 2-3, respectively, was elucidated by applying quantum theory of atoms-in-molecules (QTAIM) dual functional analysis (QTAIM-DFA), to clarify the basic contribution of E-E' in the biological redox process, such as the glutathione peroxidase process. Five most stable conformers a-e were obtained, after applying the Monte-Carlo method then structural optimizations. In QTAIM-DFA, total electron energy densities H_b(r_c) are plotted versus H_b(r_c) - V_b(r_c)/2 at bond critical points (BCPs), where V_b(r_c) are potential energy densitie

SUBMITTER: Hayashi S 

PROVIDER: S-EPMC6017556 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature