DFT investigation and molecular dynamic simulation on the selectivecomplexation of cis-cyclic nanopeptides with alkaline earth metalions

نویسنده:
, , , , ,
سال
: 2015
چکیده: Three types of the cyclic peptides constructed of four sequences of glycine

(CP1) and alanine (CP2) and two sequences of glycine-valine molecules (CP3)

have been employed for selective complexation with Be2+, Mg2+, Ca2+, Sr2+ and

Ba2+ metal ions. Obtained data, from the density functional theory, showed that all

CPs have the most stable complexes with Be2+ ion, because of maximum

interaction with oxygen atoms of the CPs. Moreover, the most stable complex is

found for Be2+-CP2. All of the CPs make four-dentate stable complexes with Mg2+,

Ca2+, Sr2+ and Ba2+ metal ions in the gas phase through the oxygen atoms of CO

groups of CPs, while CP3 makes bidentate stable complexes with Mg2+, Ca2+ and

Sr2+ ions in water.

Natural bond orbital analysis indicates that charge transfers from oxygen and

nitrogen atoms of CPs to the metal ions reveals that electrostatic interaction

between the metal ion and CPs is an important factor in complexation. Quantum

theory of atoms in molecule investigation confirmed that the most stable bond was

found in Be2+ ion and oxygen atom of the CPs. These findings were in agreement

with the molecular dynamic simulations.
کلیدواژه(گان): Ion-selective complex,Cyclic peptide,Electron density,Electrostatic interaction,Molecular dynamics
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