ArticleJACS Au2025
Is Cobalt Joining the σ‑/π-Hole Crown? Exploring Noncovalent Interactions in Cobalamin.
Article in JACS Au, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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2 authors.
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Abstract
Herein, the σ-/π-hole chemistry of Co within a biological framework was computationally studied for the first time using Cobalamin (Cbl) as a case study. Starting with a Protein Data Bank (PDB) survey, 111 structures involving Cbl were found, 67 of which presented a noncovalent interaction (NCI) involving the Co atom and either substrate/product molecules, protein residues, or artificial ligands. These data were statistically analyzed to unveil trends regarding the abundance and structural features of the L···Co interaction (L = C, N, and O), and several selected examples were investigated at the BP86-D3/def2-TZVP level of theory. In addition, a computational study revealed the existence of a σ-hole complex involving the 5,6-dimethylbenzimidazole (DMB) group as a stabilizing prestate prior to Co coordination. This finding was further assessed by the identification of several local noncovalent energy minima based on σ-hole interactions using NCH, NH
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