Se...O/S and S...O Chalcogen Bonds in Small Molecules and Proteins: A Combined CSD and PDB Study

The importance of selenium-centered noncovalent chalcogen bonds represented as Se...A (A=O/S) has been explored for short directional contacts in small molecules and proteins. In addition, S....O centered contacts have been analyzed. Computational analyses involving the quantitative assessment of the associated energetics, the molecular electrostatic potentials (MEP), and electron density derived topological parameters, namely, quantum theory of atom in molecules (QTAIM) analyses, and NBO (natural bond orbital) based calculations, have been performed to unequivocally establish the strength, stability, and attractive role of chalcogen bonds in the solid-state. This investigation has been performed in molecules from both the Cambridge Structural Database (CSD) and Protein Data Bank (PDB). Thus futuristic materials may be designed keeping in mind the significance of these interactions, including their relevance in biology.

Automated summary

The study examines the importance of selenium-centered noncovalent chalcogen bonds in small molecules and proteins, analyzing their strength, stability, and attractive role in the solid-state through computational analyses. The results from molecules in the Cambridge Structural Database (CSD) and Protein Data Bank (PDB) offer insights for designing futuristic materials with consideration of these interactions, particularly in the field of biology.