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Noncovalent Interactions in Protein-Ti Binding: Titan Bonds at Work.
1Universitat de les Illes Balears, Ctra. de Valldemossa, km. 7.5, 07122, Palma de Mallorca, Islas Baleares, Spain.
The Journal of Physical Chemistry Letters
|July 2, 2026
Summary
Titan bonds (TnB) are noncovalent forces involving group 4 elements and nucleophiles. This study provides the first experimental and theoretical evidence of TnBs between Titanium(IV) and amino acids or solvent molecules.
Area of Science:
- Inorganic Chemistry
- Biochemistry
- Computational Chemistry
Background:
- Titanium bonds (TnB) are a class of noncovalent interactions.
- These bonds involve electrophilic σ-holes on group 4 elements (Ti, Zr, Hf) and nucleophiles.
Purpose of the Study:
- To provide the first experimental and theoretical evidence of titan bonds.
- To investigate titan bonds involving Titanium(IV) with amino acids and solvent molecules.
Main Methods:
- Metal Protein Data Bank (PDB) analysis for experimental evidence.
- Theoretical calculations using PBE0-D4/def2-TZVP level of theory.
Main Results:
- Experimental and theoretical evidence of titan bonds involving Ti(IV) was established.
- Titan bonds were observed with O/S donor amino acids (TYR, SER, ASP, CYS) and solvent molecules.
Conclusions:
- This study confirms the existence of titan bonds involving Ti(IV).
- Findings are significant for drug design and understanding titanium-protein interactions.
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