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Perspective isomorphs - a new classification of molecular structures based on artistic and chemical concepts.

ABSTRACT: Models are a quintessential part in research as well as for scientific communication in general. A special challenge is the visualization of the invisible, such as atoms and molecules. Visualizations are also deeply rooted in the discipline of art offering in the respect untapped potential in cross-fertilization with natural sciences. Here we show a new classification of molecular structures, so-called perspective isomorphs, applying an interdisciplinary crossing of epistemological concepts between chemistry and art. The idea is based on the notion that molecules can be classified, if they appear equivalent from one standpoint in a specific orientation. We termed such a group of such molecules perspective isomorphs. The general concept is outlined together with a nomenclature system. Furthermore, this concept has been visualized by artistic representations of molecules. The concept of perspective isomorphs and its discussions herein will extend current models and stimulate the discourse about the nature of atoms and molecules and especially their models.

SUBMITTER: Neumann J

PROVIDER: S-EPMC6808190 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature

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Perspective isomorphs - a new classification of molecular structures based on artistic and chemical concepts.

Neumann Jannis J Schnurr Ansgar A Wegner Hermann A HA

Beilstein journal of organic chemistry 20190930

Models are a quintessential part in research as well as for scientific communication in general. A special challenge is the visualization of the invisible, such as atoms and molecules. Visualizations are also deeply rooted in the discipline of art offering in the respect untapped potential in cross-fertilization with natural sciences. Here we show a new classification of molecular structures, so-called perspective isomorphs, applying an interdisciplinary crossing of epistemological concepts betw ...[more]

PMID: 31666866

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Project description:Aldehydes are electrophilic compounds to which humans are pervasively exposed. Despite a significant health risk due to exposure, the mechanisms of aldehyde toxicity are poorly understood. This ambiguity is likely due to the structural diversity of aldehyde derivatives and corresponding differences in chemical reactions and biological targets. To gain mechanistic insight, we have used parameters based on the hard and soft, acids and bases (HSAB) theory to profile the different aldehyde subclasses with respect to electronic character (softness, hardness), electrophilic reactivity (electrophilic index), and biological nucleophilic targets. Our analyses indicate that short chain aldehydes and longer chain saturated alkanals are hard electrophiles that cause toxicity by forming adducts with hard biological nucleophiles, e.g., primary nitrogen groups on lysine residues. In contrast, α,β-unsaturated carbonyl derivatives, alkenals, and the α-oxoaldehydes are soft electrophiles that preferentially react with soft nucleophilic thiolate groups on cysteine residues. The aldehydes can therefore be grouped into subclasses according to common electronic characteristics (softness/hardness) and molecular mechanisms of toxicity. As we will discuss, the toxic potencies of these subgroups are generally related to corresponding electrophilicities. For some aldehydes, however, predictions of toxicity based on electrophilicity are less accurate due to inherent physicochemical variables that limit target accessibility, e.g., steric hindrance and solubility. The unsaturated aldehydes are also members of the conjugated type-2 alkene chemical class that includes α,β-unsaturated amide, ketone, and ester derivatives. Type-2 alkenes are electrophiles of varying softness and electrophilicity that share a common mechanism of toxicity. Therefore, exposure to an environmental mixture of unsaturated carbonyl derivatives could cause "type-2 alkene toxicity" through additive interactions. Finally, we propose that environmentally derived aldehydes can accelerate diseases by interacting with endogenous aldehydes generated during oxidative stress. This review provides a basis for understanding aldehyde mechanisms and environmental toxicity through the context of electronic structure, electrophilicity, and nucleophile target selectivity.

Dataset Information

Perspective isomorphs - a new classification of molecular structures based on artistic and chemical concepts.

Publications

Perspective isomorphs - a new classification of molecular structures based on artistic and chemical concepts.

Similar Datasets

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