Biomaterial Database

A DFT study of isolated histidine interactions with metal ions (Ni2+, Cu2+, Zn2+) in a six-coordinated octahedral complex. 2020

Latasha M Franklin, and Sharnek M Walker, and Glake Hill

Department of Chemistry, Physics, and Atmospheric Sciences, Jackson State University, Jackson, MS, 39217, USA.

Understanding the role that metal ions play in biological and material processes is critical to addressing a number of diseases and problems facing society today. There have been a number of studies that have begun to approach this concern from a myriad of different perspectives. However, there is still a considerable lack of understanding concerning the mechanisms and structures of metal-related problems, specifically biological and medical-related issues. Understanding the mechanism of ingestion and uptake of metals into the human body is critical to addressing many diseases such as Alzheimer's and certain types of cancers. Using computational techniques, this work adds to the overall understanding of metal interactions with proteins by focusing on metal ion interactions with the amino acid, histidine, one of the most common sites of metal attachment. In this work, the geometries of single and dual histidines attached to Ni2+, Cu2+, and Zn2+ ions at B3LYP/6-311G(d) are presented. The results show stable octahedral complexes associated with each of the metal ions. Free energy calculations suggest that all three complexes are spontaneous in the formation of the dual histidine-metal complexes. Nickel and copper are spontaneous in the formation of the single histidine complex, although the copper complex undergoes slight geometric changes. Zinc is found to be nonspontaneous in forming the single histidine complex. Finally, the reduction potential of the single histidine-metal complex is presented. All of the complexes show positive reduction potentials. However, the nickel and copper complexes undergo geometrical changes to adopt a square planar conformation. Graphical abstract The impact of metal ions in biological systems is of great importance to understanding a diverse number of diseases. By understanding the fundamentals of select ions complexed with histidines, greater understanding of the mechanisms of actions these ions play in health may be elucidated. This work presents initial structures and thermodynamics of histidine complexes with nickel, copper, and zinc metal ions.

UI	MeSH Term	Description	Entries
D007477	Ions	An atom or group of atoms that have a positive or negative electric charge due to a gain (negative charge) or loss (positive charge) of one or more electrons. Atoms with a positive charge are known as CATIONS; those with a negative charge are ANIONS.
D008958	Models, Molecular	Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.	Molecular Models,Model, Molecular,Molecular Model
D009532	Nickel	A trace element with the atomic symbol Ni, atomic number 28, and atomic weight 58.69. It is a cofactor of the enzyme UREASE.
D003300	Copper	A heavy metal trace element with the atomic symbol Cu, atomic number 29, and atomic weight 63.55.	Copper-63,Copper 63
D006639	Histidine	An essential amino acid that is required for the production of HISTAMINE.	Histidine, L-isomer,L-Histidine,Histidine, L isomer,L-isomer Histidine
D000080486	Computational Chemistry	A branch of chemistry that utilizes computers as well as principles of chemistry and mathematics to generate data and solve problems related to the properties, structures, and reactions of molecules and materials.	Chemistry, Computational
D013816	Thermodynamics	A rigorously mathematical analysis of energy relationships (heat, work, temperature, and equilibrium). It describes systems whose states are determined by thermal parameters, such as temperature, in addition to mechanical and electromagnetic parameters. (From Hawley's Condensed Chemical Dictionary, 12th ed)	Thermodynamic
D014867	Water	A clear, odorless, tasteless liquid that is essential for most animal and plant life and is an excellent solvent for many substances. The chemical formula is hydrogen oxide (H2O). (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)	Hydrogen Oxide
D015032	Zinc	A metallic element of atomic number 30 and atomic weight 65.38. It is a necessary trace element in the diet, forming an essential part of many enzymes, and playing an important role in protein synthesis and in cell division. Zinc deficiency is associated with ANEMIA, short stature, HYPOGONADISM, impaired WOUND HEALING, and geophagia. It is known by the symbol Zn.
D056831	Coordination Complexes	Neutral or negatively charged ligands bonded to metal cations or neutral atoms. The number of ligand atoms to which the metal center is directly bonded is the metal cation's coordination number, and this number is always greater than the regular valence or oxidation number of the metal. A coordination complex can be negative, neutral, or positively charged.	Metal Complexes,Complexes, Coordination,Complexes, Metal