Noncovalent Interactions in Protein-Ti Binding: Titan Bonds at Work.

Authors

Eloá Abreu, Antonio Bauzá

Published in

The journal of physical chemistry letters. Jul 02, 2026. Epub Jul 02, 2026.

Abstract

The titan bond (TnB) corresponds to a noncovalent force involving electrophilic regions (also known as σ-holes) on elements of group 4 (Ti, Zr, and Hf) and nucleophiles. Herein, we report for the first time experimental (Metal Protein Data Bank analysis) and theoretical (PBE0-D4/def2-TZVP level of theory) evidence of TnBs involving Ti(IV) and (i) O/S donor amino acids (TYR, SER, ASP, and CYS) and (ii) solvent molecules. Our findings might be important in the field of drug design and for retrospectively understanding the protein binding mechanisms of Ti.

PMID:
42389766
Bibliographic data and abstract were imported from PubMed on 02 Jul 2026.

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