Author/Authors :
Mahnam، K. نويسنده , , Saffar، B. نويسنده Genetics Department, Faculty of Science, Shahrekord University, Shahrekord, I.R. Iran. , , Mobini-Dehkordi، M. نويسنده Department of Biology, Faculty of Sciences, University of Isfahan, Isfahan, I.R.Iran. , , Fassihi، A. نويسنده Department of Medicinal Chemistry and Isfahan Pharmaceutical Research Center, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, I.R. Iran. , , Mohammadi، A. نويسنده Genetics Department, Faculty of Science, Shahrekord University, Shahrekord, I.R. Iran. ,
Abstract :
Heavy metal toxicity has serious adverse effects on the environment. The metal sequestering characteristics of a novel metal binding peptide (Glu-Cys)11 Gly+linker+hexahistidine (EC11:His6) was investigated to determine if it can absorb Cu2+ or Zn2+ cations. Molecular dynamics simulations were carried out using a model of 6 Cu2+ or Zn2+ and other ions enclosed in a fully hydrated simulation box with the designed peptide. Totally, 240 nano second (ns) simulations were done in three phases. Results showed that the selected linker is able to separate two domains of this peptide and that the carboxyl oxygens of Glu residues of EC11 in the designed peptide can absorb these ions. Sequestration of Cu2+ or Zn2+ ions by the designed peptide does not change overall tertiary and secondary structures of peptide.
