Midhun George Thomas

1. Introduction Click to copy section linkSection link copied! Halogenation-the introduction of halogen atoms into organic molecules is a key chemical transformation that can profoundly influence molecular reactivity, polarity, and biological activity. (1,2) In nature, halogenated natural products constitute a diverse and important class of bioactive compounds with broad applications in medicine and agriculture, including antibiotic, antifungal, and anticancer activities.

We explored the reaction mechanism of Hydrox-3R by extracting a snapshot from the MD trajectory and optimizing it using QM/MM to obtain Hydrox-3R 1 -RC. At this reactant complex, the distance between the ferryl oxygen (O) and the hydrogen (H) of the C4 carbon of l -Lys was 3.25 Å, with an ∠Fe–O–H angle of 119.8° ( Figure S34 ). The HAT reaction proceeded via Hydrox-3R 1 -TS1 with a barrier of 19.0 kcal/mol. Spin density analysis indicated that HAT occurs through a σ-pathway ( Figure S35 ).

Revealing the nature of the second branch point in the catalytic mechanism of the Fe(ii)/2OG-dependent ethylene forming enzyme† Ethylene-forming enzyme (EFE) has economic importance due to its ability to catalyze the formation of ethylene and 3-hydroxypropionate (3HP). Understanding the catalytic mechanism of EFE is essential for optimizing the biological production of these important industrial chemicals.