Study of metal ions (Na⁺, K⁺) interaction with different conformations of glycine molecule

Abstract

ABSTRACT:Interaction of metal ions (Na ϩ , K ϩ ) with different binding sites, such as amino nitrogen, hydroxyl oxygen, and carbonyl oxygen for all gaseous conformers of glycine molecule were investigated using Density Functional Theory (B3LYP/6-311ϩϩG**, B3PW91/6-311ϩϩG**) methods. It was found that the order of stability of the conformers was changed due to the binding of the metal ion. The relative energy values show that the 7p conformer is more stable than the 1p conformer when a metal ion binds with the carbonyl oxygen. The intensity of interaction on hydroxyl oxygen is very low due to the low basicity of hydroxyl oxygen. The binding affinities of the complexes were calculated using the thermochemical properties. The relative energy and chemical hardness values predicted the most stable complex. The calculated condensed Fukui functions predict the favorable reactive site among the three binding sites. It is concluded that the reactivity of each binding site varies for each conformation due to the presence of intramolecular hydrogen bonding.

Density Functional Theory Analysis of Poly Glycolic Acid with Metal Ions (Na+, K+) Interaction

“…Earlier Selvarengan et al have discussed the relative energy of the glycine conformers with alkali metal ion complexes. [35]. This indicates that as the size of the metal ions increases, the thermochemical values decreases.…”

“…The interaction energy is maximum in sodium binding with PGA than potassium binding. [35].This is due to more charge transfer taking place between PGA and Na than PGA and K. The result shows that all the carbonyl oxygen sites are positively charged and it would be a electrophilic attack. So that it is easily to understand, the carbonyl oxygen group are ready to accept the pair of electron to form a covalent bonding.…”

The Identification of Metal Ion Ligand-Binding Residues by Adding the Reclassified Relative Solvent Accessibility

“…However, many special functions of protein are realized by binding with specific ligands, and more than one-third of the proteins need to bind with metal ion ligands. Thus, depending on the interaction between the metal ion ligands and specific binding residues, many metal ion ligands can affect the special protein functions (Caspers et al, 1990;Supek et al, 1997;Selvarengan and Kolandaivel, 2005). For instance, Mn 2+ is used as catalyst in photosynthesis (Degtyarenko, 2000;Reed and Poyner, 2000), Ca 2+ can lead to anxiety and Alzheimer's disease (Jiang et al, 2015;Cao et al, 2017), and Cu 2+ can cause Coronary Heart Disease (Sodhi et al, 2004;Lin et al, 2005).…”

Orientational Behavior and Vibrational Response of Glycine at Aqueous Interfaces

“…It also serves as a major inhibitory neurotransmitter in the spinal cord and the brain stem. , Considering the ubiquitous nature of glycine in biological systems, its physicochemical properties, which govern its biochemical behavior, have been thoroughly studied. Earlier studies investigated its structural and vibrational properties, − and the properties of its aqueous solvation shell − as well as some of its physicochemical properties at water/solid interfaces , and surfactant-covered water/air interfaces. − In addition, the specific interaction between metal ions and carboxylates/glycine has been the subject of numerous studies, − many of which suggest that ion-specific interactions play a significant role. To better understand glycine’s behavior as a neurotransmitter, further studies are required, related to its behavior at aqueous interfaces and in the presence of ions.…”