Comparative Analysis of Fold Angles and Aromaticity in Synthetic Models and the Crystal Structure of Nitrate Reductase Enzyme

Abstract

Many research groups aim to synthesize biomimetic compounds to mimic enzymatic functions. To achieve a complete mimicry, a comprehensive understanding of the structural details at the microscopic level is necessary. In this study, we conducted a structural analysis of synthetic molybdenum-dithiolene complexes and the active site structure of the NIR enzyme. Our analysis focused on the folding of the dithiolene ring and the aromaticity of the five-membered ring.