Functionalized metal-organic frameworks interacting with Histidine amino acid: DFT study

Subject Areas : Iranian Journal of Organic Chemistry

Anahita Bakhshandeh ¹ , Fatemeh Ardestani ² , Hamid Reza Ghorbani ³

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Received: 2023-02-27 Accepted : 2023-02-27 Published : 2023-02-01

Keywords: Amino acids, nanotechnology, DFT, Functionalization, MOFs,

Abstract :

The study of complexes between nanostructures and biomolecules has attracted the attention of many researchers in various fields because it can contribute to the coherent growth and widespread use of nanostructures in various technologies. One of the main goals is to fabricate structures with functional surfaces where proteins become immobilized without losing their biological activity. In this research, following a comprehensive approach, the interaction between different amino acids and metal-organic frameworks (MOFs) at atomic scale was evaluated using computational chemistry. For this purpose, density functional theory (DFT-D2) calculations was employed to afford a molecular description of the interaction properties of the amino acids and MOF-5 by examining the interaction energy and the electronic structure of the amino acid/MOF complexes. Strong interactions between the amino acids and MOF through their polar groups were reported as well as aromatic rings in the gas phase. However, findings were significantly different in solvent media, where water molecules prevent the amino acids from approaching the active sites of MOF, causing weak attractions between them. The accuracy of the DFT-PBE model of theory was validated against the comprehensive MP2 quantum level of theory. Comparing the present results with those obtained for perfect MOFs show that the binding energy of the Histidine amino acid is increased for physisorption on defected MOFs.