Application of Circular Dichroism to Define Stereostructures of Marine Bioactives
A special issue of Marine Drugs (ISSN 1660-3397).
Deadline for manuscript submissions: closed (15 November 2020) | Viewed by 4389
Special Issue Editor
Interests: application of experimental and simulated spectroscopic methods (ECD, NMR, UV, IR, etc.) to the structural elucidation of cellular metabolites
Special Issue Information
Dear Colleagues,
Oceans are a rich source of specialized carbon compounds, synthesised by marine life. This is apparent in the large and increasing number of papers dedicated to the isolation and structural elucidation of marine natural products. Almost all of these works also include bioactivity assays, mainly directed at pharmacological applications. As such, the elucidation of the stereochemical fine details of bio-tested marine natural products is of utmost importance, because bioactivity is a function not only of molecular structure but also of molecular stereoisomery.
In the field of natural products, stereochemistry-sensitive experimental data is predominantly obtained from spectroscopic techniques, such as polarimetry, nuclear magnetic resonance (NMR), and electronic circular dichroism (ECD). Although NMR data is analysed and interpreted by applying relatively straightforward empirical models, it cannot provide absolute configurations, except if the data can be referred to at least one chirality centre whose configuration is known in advance. ECD data, on the other hand, enables absolute configuration elucidation "from scratch", but its analysis poses a quite different challenge than NMR data, because it requires sophisticated theoretical models. Computational molecular modelling, conformational search, and spectral simulation are all essential parts of ECD spectral analysis, based on quantum chemistry for more exact predictions.
In this context, and for this Special Issue, we invite manuscript submissions that highlight the detailed application of circular dichroism methods to the stereochemical elucidation of marine bioactive natural products.
Assist. Prof. José Augusto Pereira
Guest Editor
Manuscript Submission Information
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Keywords
- marine bioactives
- molecular modelling
- electronic circular dichroism
- nuclear magnetic resonance
- structure elucidation
- stereochemical elucidation
- polarimetry
- conformational search
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