Allosteric Binding-Induced Intramolecular Mechanical-Strain Engineering.
Wenxian MaTingting ChengFang-Zi LiuYan LiuKaKing YanPublished in: Angewandte Chemie (International ed. in English) (2022)
Recently, polymer mechanochemistry has attracted much scientific interest due to its potential to develop degradable polymers. When the two ends of a polymer chain experience a linear pulling stress, molecular strain builds up, at sufficiently strong force, a bond scission of the weakest covalent bond results. In contrast, bond-breaking events triggered by conformational stress are much less explored. Here, we discovered that a Zn salen complex would undergo conformational switching upon allosteric complexation with alkanediammonium guests. By controlling the guest chain length, the torsional strain experienced by Zn complex can be modulated to induce bond cleavage with chemical stimulus, and reactivity trend is predicted by conformational analysis derived by DFT calculation. Such strain-release reactivity by a Zn(salen) complex initiated by guest binding is reminiscent of conformation-induced reactivity of enzymes to enable chemical events that are otherwise inhibited.
Keyphrases
- single molecule
- molecular dynamics simulations
- molecular dynamics
- heavy metals
- high glucose
- small molecule
- diabetic rats
- dna binding
- molecular docking
- magnetic resonance
- stress induced
- drug induced
- density functional theory
- computed tomography
- oxidative stress
- binding protein
- risk assessment
- electron transfer
- neural network