Nashrieh Shimi va Mohandesi Shimi Iran

Nashrieh Shimi va Mohandesi Shimi Iran

Effects of Alkali Metal Ions and Zinc Ion on the Acidity of Nonpolar Amino Acids

Document Type : Research Article

Authors
Alireza Fattahi
Sepideh Kalhor
Faculty of Chemistry, Sharif University of Technology, Tehran, I.R.IRAN
Abstract
Amino acids are unique molecules characterized by both acidic and basic properties. Over 500 amino acids have been identified, but only 20 are significant in human biology. These molecules are central to biological and biochemical metabolism. Most experimental and computational studies have primarily concentrated on the interactions between amino acids and transition metals, investigating their roles in various biological processes. In contrast, fewer studies have addressed the interactions between proteins and main-group metal ions. With this in mind, we examined the complexes formed between alkali metal ions and nonpolar amino acids. Specifically, our goal was to investigate how alkali metal cations influence the acidity of nonpolar amino acids. To achieve this, we employed density functional theory (DFT) to calculate changes in the acid enthalpy of amino acids upon interaction with metal ions.Our computational approach utilized the hybrid B3LYP functional combined with the 6-311++G** basis set to study elements including carbon, hydrogen, nitrogen, oxygen, and sulfur, as well as metal ions such as Li⁺, Na⁺, and K⁺. For heavier metal ions—rubidium, cesium, and zinc—we applied the LANL2DZ basis set. The results demonstrate that complexation with metal ions significantly increases the acidity of nonpolar amino acids.
Keywords
Amino acids
DFT
Gas phase
Acidity

Subjects

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