Regium-π Bonds Involving Nucleobases: Theoretical Study and Biological Implications
Sergi Burguera1, Antonio Frontera1, Antonio Bauza1
1Department of Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma, Baleares, Spain.
Inorganic Chemistry
|April 21, 2023
Summary
This study reveals nucleobases form Regium-π bonds (RgBs) with copper, silver, and gold ions. These noncovalent interactions are crucial for understanding metal-DNA complexes in chemical biology.
Area of Science:
- Chemical Biology
- Biophysical Chemistry
- Computational Chemistry
Background:
- Regium-π bonds (RgBs) are noncovalent interactions involving group 11 elements (Cu, Ag, Au) and electron-rich species.
- While metal coordination to DNA bases is known, the noncovalent forces driving these interactions are less understood.
Purpose of the Study:
- To provide crystallographic and theoretical evidence for nucleobase involvement in Regium-π bonds (RgBs).
- To systematically analyze RgBs in metal-DNA complexes and characterize their properties.
Main Methods:
- Protein Data Bank (PDB) inspection for crystallographic evidence.
- Computational modeling using RI-MP2/def2-TZVP//PBE0-D3/def2-SVP.
- Charge-density analysis via Atoms in Molecules (AIM) theory, NCIplot, and Natural Bonding Orbital (NBO) analyses.
Main Results:
- Crystallographic and theoretical data confirm RgBs between DNA bases and Cu, Ag, and Au ions.
- Computational models elucidate the strength and directionality of these noncovalent interactions.
- Detailed characterization of RgB properties using advanced computational methods.
Conclusions:
- This work presents the first systematic analysis of RgBs in metal-DNA complexes.
- Findings offer insights into metal-nucleic acid interactions for nucleic acid engineering and chemical biology.
- Aims to increase the visibility and understanding of RgBs within the biological community.
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