Impact of Secondary Sphere Hydrogen Bonds on O₂ Reactivity within a Nonheme Iron Complex

Journal of the American Chemical Society, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 2, 2025

A nonheme iron complex bearing the tris(6-phenylamino-pyridyl)methylamine (TPANHPh) ligand with appended hydrogen bond (H-bond) groups displays facile O2 reactivity to form a monomeric Fe(III)OH complex, which can release •OH via rebound carbon radical. An analogous compound without H-bonds, based on tris(6-methylpyridyl)methylamine (TPAMe), exhibits minimal reactivity, forming Fe(III)2(μ-O)(μ–OH) dimer, also reacts carbon-based radicals. The H-bonding system enables binding and activation at weakly reducing complexes, highlighting cooperative role of secondary sphere units facilitate reactions atypical redox environments.

Language: Английский

Computational studies on the functional and structural impact of pathogenic mutations in enzymes

Protein Science, Journal Year: 2025, Volume and Issue: 34(4)

Published: March 21, 2025

Enzymes are critical biological catalysts involved in maintaining the intricate balance of metabolic processes within living organisms. Mutations enzymes can result disruptions to their functionality that may lead a range diseases. This review focuses on computational studies investigate effects disease-associated mutations various enzymes. Through molecular dynamics simulations, multiscale calculations, and machine learning approaches, provide detailed insights into how impact enzyme structure, dynamics, catalytic activity. emphasizes increasing simulations understanding mechanisms behind (dis)function by highlighting application key methodologies selected examples, aiding prediction mutation development therapeutic strategies.

Language: Английский

Regulation of ferryl reactivity by the cytochrome P450 decarboxylase OleT

Journal of Inorganic Biochemistry, Journal Year: 2025, Volume and Issue: 270, P. 112912 - 112912

Published: April 6, 2025

Language: Английский