Special Issue "Application of Circular Dichroism to Define Stereostructures of Marine Bioactives"

A special issue of Marine Drugs (ISSN 1660-3397).

Deadline for manuscript submissions: 15 November 2020.

Special Issue Editor

Dr. José Augusto Pereira
Website1 Website2
Guest Editor
Instituto de Ciências Biomédicas de Abel Salazar - Universidade do Porto, Portugal
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

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Marine Drugs is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • marine bioactives
  • molecular modelling
  • electronic circular dichroism
  • nuclear magnetic resonance
  • structure elucidation
  • stereochemical elucidation
  • polarimetry
  • conformational search

Published Papers (1 paper)

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Research

Open AccessArticle
Donghaecyclinones A–C: New Cytotoxic Rearranged Angucyclinones from a Volcanic Island-Derived Marine Streptomyces sp.
Mar. Drugs 2020, 18(2), 121; https://doi.org/10.3390/md18020121 - 18 Feb 2020
Cited by 1
Abstract
Chemical profiling of the Streptomyces sp. strain SUD119, which was isolated from a marine sediment sample collected from a volcanic island in Korea, led to the discovery of three new metabolites: donghaecyclinones A–C (13). The structures of 1 [...] Read more.
Chemical profiling of the Streptomyces sp. strain SUD119, which was isolated from a marine sediment sample collected from a volcanic island in Korea, led to the discovery of three new metabolites: donghaecyclinones A–C (13). The structures of 13 were found to be rearranged, multicyclic, angucyclinone-class compounds according to nuclear magnetic resonance (NMR) and mass spectrometry (MS) analyses. The configurations of their stereogenic centers were successfully assigned using a combination of quantum mechanics–based computational methods for calculating the NMR shielding tensor (DP4 and CP3) as well as electronic circular dichroism (ECD) along with a modified version of Mosher’s method. Donghaecyclinones A–C (13) displayed cytotoxicity against diverse human cancer cell lines (IC50: 6.7–9.6 μM for 3). Full article
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