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Special Issue "Structural Techniques in Natural Products Drug Discovery"

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

Deadline for manuscript submissions: closed (31 December 2016)

Special Issue Editors

Guest Editor
Prof. Dr. John B. MacMillan

UT Southwestern Medical Center, Dallas, TX 75390-9038, USA
E-Mail
Interests: antibiotics; cancer biology; drug discovery; marine microbiology; natural products; organic chemistry; polyketides; target identification
Guest Editor
Prof. Dr. Tadeusz F. Molinski

Department of Chemistry and Biochemistry and Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, 9500 Gilman Drive, MC 0358 La Jolla, CA 92093-0358, USA
Website | E-Mail
Phone: +18585347115
Fax: +1 858 822 0386
Interests: marine natural products; synthesis; medicinal chemistry; heterocycles; porifera; cyanobacteria; NMR

Special Issue Information

Dear Colleagues,

Over the past decade, profound advancements in analytical technology and methods for the characterization of natural products have enhanced our ability to identify novel metabolites, rapidly define molecular structures, and determine relative and absolute configurations. Many of these new methods rely heavily on the integration of computational methods with interpretation of experimental data.

This Special Issue will illustrate contemporary applications of NMR, metabolomics, metagenomics, electronic circular dichroism (ECD) and vibrational circular dichroism (VCD) in the field of natural products, and how they are increasingly unified with advances in modeling and statistical approaches.

Prof. Dr. Tadeusz F. Molinski
Prof. Dr. John B. MacMillan
Guest Editors

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 1800 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

  • NMR
  • metabolomics
  • metagenomics
  • electronic circular dichroism (ECD)
  • vibrational circular dichroism (VCD)
  • natural products

Published Papers (3 papers)

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Research

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Open AccessArticle Application of Computational Chemical Shift Prediction Techniques to the Cereoanhydride Structure Problem—Carboxylate Complications
Mar. Drugs 2017, 15(6), 171; doi:10.3390/md15060171
Received: 20 March 2017 / Revised: 2 June 2017 / Accepted: 8 June 2017 / Published: 12 June 2017
PDF Full-text (1244 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Despite the vast array of techniques available to modern-day chemists, structural misassignments still occur. These misassignments are often only realized upon attempted synthesis, when the spectra of synthesized products do not match previously reported spectra. This was the case with marine natural product
[...] Read more.
Despite the vast array of techniques available to modern-day chemists, structural misassignments still occur. These misassignments are often only realized upon attempted synthesis, when the spectra of synthesized products do not match previously reported spectra. This was the case with marine natural product cereoanhydride. The originally proposed 7-membered ring anhydride (1) was shown to be incorrect, although a likely precursor to the correct structure (2) in both its laboratory synthesis and biosynthesis. Herein, in addition to showing how NMR computations could have been used to arrive at the correct structure, we show that the conversion of 1 to 2 is indeed energetically viable, and we highlight complications in predicting NMR chemical shifts for molecules with acidic protons. Full article
(This article belongs to the Special Issue Structural Techniques in Natural Products Drug Discovery)
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Open AccessFeature PaperArticle QM-HiFSA-Aided Structure Determination of Succinilenes A–D, New Triene Polyols from a Marine-Derived Streptomyces sp.
Mar. Drugs 2017, 15(2), 38; doi:10.3390/md15020038
Received: 14 January 2017 / Revised: 2 February 2017 / Accepted: 8 February 2017 / Published: 14 February 2017
PDF Full-text (1079 KB) | HTML Full-text | XML Full-text | Supplementary Files
Abstract
Based on profiles of secondary metabolites produced by marine bacteria obtained using LC/MS, succinilenes A–D (14), new triene polyols, were discovered from a culture of a Streptomyces strain SAK1, which was collected in the southern area of Jeju Island,
[...] Read more.
Based on profiles of secondary metabolites produced by marine bacteria obtained using LC/MS, succinilenes A–D (14), new triene polyols, were discovered from a culture of a Streptomyces strain SAK1, which was collected in the southern area of Jeju Island, Republic of Korea. The gross structures of 14 were primarily determined through analysis of NMR spectra. The double bond geometries of the succinilenes, which could not be established from conventional 1H NMR spectra because of the highly overlapped olefinic signals, were successfully deciphered using the recently developed quantum-mechanics-driven 1H iterative full spin analysis (QM-HiFSA). Succinilenes A–C (13) displayed inhibitory effects against lipopolysaccharide (LPS)-induced nitric oxide (NO) production, indicating their anti-inflammatory significance. These three compounds (13) commonly bear a succinic acid moiety, although succinilene D (4), which did not inhibit NO production, does not have this moiety in its structure. The absolute configurations of succinilenes A–D (14) were established through J-based configuration analysis, the modified Mosher’s method following methanolysis, and CD spectral analysis. Full article
(This article belongs to the Special Issue Structural Techniques in Natural Products Drug Discovery)
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Review

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Open AccessReview Residues Responsible for the Selectivity of α-Conotoxins for Ac-AChBP or nAChRs
Mar. Drugs 2016, 14(10), 173; doi:10.3390/md14100173
Received: 28 July 2016 / Revised: 20 September 2016 / Accepted: 21 September 2016 / Published: 11 October 2016
Cited by 4 | PDF Full-text (11147 KB) | HTML Full-text | XML Full-text
Abstract
Nicotinic acetylcholine receptors (nAChRs) are targets for developing new drugs to treat severe pain, nicotine addiction, Alzheimer disease, epilepsy, etc. α-Conotoxins are biologically and chemically diverse. With 12–19 residues and two disulfides, they can be specifically selected for different nAChRs. Acetylcholine-binding proteins from
[...] Read more.
Nicotinic acetylcholine receptors (nAChRs) are targets for developing new drugs to treat severe pain, nicotine addiction, Alzheimer disease, epilepsy, etc. α-Conotoxins are biologically and chemically diverse. With 12–19 residues and two disulfides, they can be specifically selected for different nAChRs. Acetylcholine-binding proteins from Aplysia californica (Ac-AChBP) are homologous to the ligand-binding domains of nAChRs and pharmacologically similar. X-ray structures of the α-conotoxin in complex with Ac-AChBP in addition to computer modeling have helped to determine the binding site of the important residues of α-conotoxin and its affinity for nAChR subtypes. Here, we present the various α-conotoxin residues that are selective for Ac-AChBP or nAChRs by comparing the structures of α-conotoxins in complex with Ac-AChBP and by modeling α-conotoxins in complex with nAChRs. The knowledge of these binding sites will assist in the discovery and design of more potent and selective α-conotoxins as drug leads. Full article
(This article belongs to the Special Issue Structural Techniques in Natural Products Drug Discovery)
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