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Natural Products Chemistry Breaking News
A recompilation of news and links about natural products, organic chemistry and science more generally ...
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Natural products in soil microbe interactions and evolution - Natural Product Reports (RSC Publishing)

Natural products in soil microbe interactions and evolution - Natural Product Reports (RSC Publishing) | Natural Products Chemistry Breaking News | Scoop.it

In recent years, bacterial interspecies interactions mediated by small molecule natural products have been found to give rise to a surprising array of phenotypes in soil-dwelling bacteria, especially among Streptomyces and Bacillus species. This review examines these interspecies interactions, and the natural products involved, as they have been presented in literature stemming from four disciplines: soil science, interspecies microbiology, ecology, and evolutionary biology. We also consider how these interactions fit into accepted paradigms of signaling, cueing, and coercion.


Nat. Prod. Rep., 2015, Advance Article


DOI: 10.1039/C5NP00013K

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Roadmap to reward pharma for creating new antibiotics unveiled | Chemistry World

Roadmap to reward pharma for creating new antibiotics unveiled | Chemistry World | Natural Products Chemistry Breaking News | Scoop.it
Report recommends large up-front payments and an innovation fund for blue skies research to tackle microbial resistance
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Conformation–activity relationships of polyketide natural products

Conformation–activity relationships of polyketide natural products | Natural Products Chemistry Breaking News | Scoop.it
Polyketides represent an important class of secondary metabolites that interact with biological targets connected to a variety of disease-associated pathways. Remarkably, nature's assembly lines, polyketide synthases, manufacture these privileged structures through a combinatorial mixture of just a few structural units. This review highlights the role of these structural elements in shaping a polyketide's conformational preferences, the use of computer-based molecular modeling and solution NMR studies in the identification of low-energy conformers, and the importance of conformational analogues in probing the bound conformation. In particular, this review covers several examples wherein conformational analysis complements classic structure–activity relationships in the design of biologically active natural product analogues.


Nat. Prod. Rep., 2015, Advance Article


DOI: 10.1039/C5NP00014A

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Sigillin A, a unique polychlorinated arthropod deterrent from the snow flea Ceratophysella sigillata

Sigillin A, a unique polychlorinated arthropod deterrent from the snow flea Ceratophysella sigillata | Natural Products Chemistry Breaking News | Scoop.it

Sigillin A showed high repellent activity in a bioassay with predatory ants. A promising approach for the total synthesis of members of this new class of natural compounds was also developed. Ceratophysella sigillata, a winter-active species of springtail, produces unique polychlorinated octahydroisocoumarins to repel predators. The structure of the major compound, sigillin A, was elucidated through isolation, spectroscopic analysis, and X-ray crystall

Inedible: The snow flea Ceratophysella sigillata produces unique polychlorinated octahydroisocoumarins to repel predators. The structure of the major representative, sigillin A, was elucidated through isolation, spectroscopic analysis, and X-ray crystallography. A promising synthetic approach for the total synthesis of this class of compounds was developed, in which α-vinylation of a lactone and ring-closing metathesis are they key steps. (Photo F. Kohl)


  1. Dr. Witali Schmidt1, 
  2. Dr. Thies M. Schulze1,
  3. Dr. Gregor Brasse1, 
  4. Dr. Edyta Nagrodzka1,
  5. Michael Maczka1, 
  6. Prof. Dr. Jürg Zettel3,
  7. Prof. Dr. Peter G. Jones2, 
  8. Prof. Dr. Jörg Grunenberg1, 
  9. Prof. Dr. Monika Hilker4, 
  10. Ute Trauer-Kizilelma4, 
  11. Ute Braun4 and
  12. Prof. Dr. Stefan Schulz1,*

Article first published online: 12 MAY 2015

DOI: 10.1002/anie.201501719


Angewandte Chemie International Edition



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Antiviral Activity of Flexibilane and Tigliane Diterpenoids from Stillingia lineata

Antiviral Activity of Flexibilane and Tigliane Diterpenoids from Stillingia lineata | Natural Products Chemistry Breaking News | Scoop.it

n an effort to identify new potent and selective inhibitors of chikungunya virus and HIV-1 and HIV-2 virus replication, the endemic Mascarene species Stillingia lineata was investigated. LC/MS and bioassay-guided purification of the EtOAc leaf extract using a chikungunya virus-cell-based assay led to the isolation of six new (49) and three known (13) tonantzitlolones possessing the rare C20-flexibilane skeleton, along with tonantzitloic acid (10), a new linear diterpenoid, and three new (11, 13, and 15) and two known (12 and 14) tigliane-type diterpenoids. The planar structures of the new compounds and their relative configurations were determined by spectroscopic analysis, and their absolute configurations were determined through comparison with literature data and from biogenetic considerations. These compounds were investigated for selective antiviral activity against chikungunya virus (CHIKV), Semliki Forest virus, Sindbis virus, and, for compounds 1115, the HIV-1 and HIV-2 viruses. Compounds 1215 were found to be the most potent and are selective inhibitors of CHIKV, HIV-1, and HIV-2 replication. In particular, compound 14 inhibited CHIKV replication with an EC50 value of 1.2 μM on CHIKV and a selectivity index of >240, while compound 15 inhibited HIV-1 and HIV-2 with EC50 values of 0.043 and 0.018 μM, respectively. It was demonstrated further that potency and selectivity are sensitive to the substitution pattern on the tigliane skeleton. The cytotoxic activities of compounds 110 were evaluated against the HCT-116, MCF-7, and PC3 cancer cell lines.


J. Nat. Prod., Article ASAP
DOI: 10.1021/acs.jnatprod.5b00116
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Eric Larson's curator insight, May 12, 3:18 PM

Super ideas.

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Hot off the press - Natural Product Reports (RSC Publishing)

Hot off the press - Natural Product Reports (RSC Publishing) | Natural Products Chemistry Breaking News | Scoop.it
A personal selection of 32 recent papers is presented covering various aspects of current developments in bioorganic chemistry and novel natural products such as coprisamide A from a bacterium isolated from Copris tripartitus.
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Aplysiasecosterol A: A 9,11-Secosteroid with an Unprecedented Tricyclic γ-Diketone Structure from the Sea Hare Aplysia kurodai

Aplysiasecosterol A: A 9,11-Secosteroid with an Unprecedented Tricyclic γ-Diketone Structure from the Sea Hare Aplysia kurodai | Natural Products Chemistry Breaking News | Scoop.it

A new 9,11-secosteroid having an unprecedented tricyclic γ-diketone structure, aplysiasecosterol A (1), was isolated from the sea hareAplysia kurodai. The structure was determined by one- and two-dimensional NMR spectroscopic analysis, molecular modeling studies, a comparison of experimental and calculated ECD spectra, and a modified Mosher′s method. Aplysiasecosterol A (1) exhibited cytotoxicity against human myelocytic leukemia HL-60 cells. A biosynthetic pathway for 1 from a known cholesterol was proposed and includes twice α-ketol rearrangements and an intramolecular acetalization.


Angewandte Chemie International EditionAtsushi Kawamura, 
  1. Prof. Dr. Masaki Kita*and
  2. Prof. Dr. Hideo Kigoshi*

Article first published online: 29 APR 2015

DOI: 10.1002/anie.201501749


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Metabolomics in chemical ecology

Metabolomics in chemical ecology | Natural Products Chemistry Breaking News | Scoop.it

Chemical ecology elucidates the nature and role of natural products as mediators of organismal interactions. The emerging techniques that can be summarized under the concept of metabolomics provide new opportunities to study such environmentally relevant signaling molecules. Especially comparative tools in metabolomics enable the identification of compounds that are regulated during interaction situations and that might play a role as e.g. pheromones, allelochemicals or in induced and activated defenses. This approach helps overcoming limitations of traditional bioassay-guided structure elucidation approaches. But the power of metabolomics is not limited to the comparison of metabolic profiles of interacting partners. Especially the link to other –omics techniques helps to unravel not only the compounds in question but the entire biosynthetic and genetic re-wiring, required for an ecological response. This review comprehensively highlights successful applications of metabolomics in chemical ecology and discusses existing limitations of these novel techniques. It focuses on recent developments in comparative metabolomics and discusses the use of metabolomics in the systems biology of organismal interactions. It also outlines the potential of large metabolomics initiatives for model organisms in the field of chemical ecology.


Nat. Prod. Rep., 2015, Advance Article


DOI: 10.1039/C5NP00003C
Received 07 Jan 2015, First published online 30 Apr 2015

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Defensive symbioses of animals with prokaryotic and eukaryotic microorganisms

Defensive symbioses of animals with prokaryotic and eukaryotic microorganisms | Natural Products Chemistry Breaking News | Scoop.it

Many organisms team up with microbes for defense against predators, parasites, parasitoids, or pathogens. Here we review the described protective symbioses between animals (including marine invertebrates, nematodes, insects, and vertebrates) and bacteria, fungi, and dinoflagellates. We focus on associations where the microbial natural products mediating the protective activity have been elucidated or at least strong evidence for the role of symbiotic microbes in defense is available. In addition to providing an overview of the known defensive animal–microbe symbioses, we aim to derive general patterns on the chemistry, ecology, and evolution of such associations.


Nat. Prod. Rep., 2015, Advance Article


DOI: 10.1039/C5NP00010F

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luis Quiros-Guerrero's curator insight, April 25, 12:19 PM

interaction-symbioses... one really interesting source of new compounds

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Dereplication: racing to speed up the natural products discovery process - Natural Product Reports

Dereplication: racing to speed up the natural products discovery process - Natural Product Reports | Natural Products Chemistry Breaking News | Scoop.it

Susana P. Gaudêncio*ab and   Florbela Pereiraa

Covering: 1993–2014 (July)To alleviate the dereplication holdup, which is a major bottleneck in natural products discovery, scientists have been conducting their research efforts to add tools to their “bag of tricks” aiming to achieve faster, more accurate and efficient ways to accelerate the pace of the drug disco


Nat. Prod. Rep., 2015, Advance Article


DOI: 10.1039/C4NP00134F

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Large-Scale Metabolomics Reveals a Complex Response of Aspergillus nidulans to Epigenetic Perturbation

Large-Scale Metabolomics Reveals a Complex Response of Aspergillus nidulans to Epigenetic Perturbation | Natural Products Chemistry Breaking News | Scoop.it

The microbial world offers a rich source of bioactive compounds for those able to sift through it. Technologies capable of quantitatively detecting natural products while simultaneously identifying known compounds would expedite the search for new pharmaceutical leads. Prior efforts have targeted histone deacetylases in fungi to globally activate the production of new secondary metabolites, yet no study has directly assessed its effects with minimal bias at the metabolomic level. Using untargeted metabolomics, we monitored changes in >1000 small molecules secreted from the model fungus, Aspergillus nidulans, following genetic or chemical reductions in histone deacetylase activity (HDACi). Through quantitative, differential analyses, we found that nearly equal numbers of compounds were up- and down-regulated by >100 fold. We detected products from both known and unknown biosynthetic pathways and discovered that A. nidulans is capable of producing fellutamides, proteasome inhibitors whose expression was induced by ∼100 fold or greater upon HDACi. This work adds momentum to an “omics”-driven resurgence in natural products research, where direct detection replaces bioactivity as the primary screen for new pharmacophores.


Department of Chemistry, Department of Molecular Biosciences, §Feinberg School of Medicine,Northwestern University, Evanston, Illinois 60208, United States
Department of Genetics, Department of Bacteriology, #Department of Medical Microbiology and Immunology, University of Wisconsin, Madison, Wisconsin 53706, United States
ACS Chem. Biol., Article ASAP
DOI: 10.1021/acschembio.5b00025
Publication Date (Web): March 27, 2015


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Molecular cartography of the human skin surface in 3D

Molecular cartography of the human skin surface in 3D | Natural Products Chemistry Breaking News | Scoop.it

The human skin is an organ with a surface area of 1.5–2 m2 that provides our interface with the environment. The molecular composition of this organ is derived from host cells, microbiota, and external molecules. The chemical makeup of the skin surface is largely undefined. Here we advance the technologies needed to explore the topographical distribution of skin molecules, using 3D mapping of mass spectrometry data and microbial 16S rRNA amplicon sequences. Our 3D maps reveal that the molecular composition of skin has diverse distributions and that the composition is defined not only by skin cells and microbes but also by our daily routines, including the application of hygiene products. The technological development of these maps lays a foundation for studying the spatial relationships of human skin with hygiene, the microbiota, and environment, with potential for developing predictive models of skin phenotypes tailored to individual health.


Amina Bouslimani, Carla Porto, Christopher M. Rath, Mingxun Wang, Yurong Guo, Antonio Gonzalez, Donna Berg-Lyon, Gail Ackermann, Gitte Julie Moeller Christensen, Teruaki Nakatsuji, Lingjuan Zhang, Andrew W. Borkowski, Michael J. Meehan, Kathleen Dorrestein, Richard L. Galla, Nuno Bandeira, Rob Knight, Theodore Alexandrova,j,k,l,2, and Pieter C. Dorrestein

PNAS

doi: 10.1073/pnas.1424409112

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Bioactive maca (Lepidium meyenii) alkamides are a result of traditional Andean postharvest drying practices

Bioactive maca (Lepidium meyenii) alkamides are a result of traditional Andean postharvest drying practices | Natural Products Chemistry Breaking News | Scoop.it
Highlights

The bioactive natural product profiles of fresh and dried maca are distinct.

Bioactive amides reported for maca are exclusively present in dried hypocotyls.

Glucosinolate and lipid hydrolysis during drying results in amine and free fatty acid buildup.

Benzylamine and free fatty acid accumulation correlates well with amide synthesis.

VOC monitoring during drying allows an indirect measurement of amide accumulation.



Available online 25 March 2015


NatProdChem's insight:

Nice article linking phytochemical analysis and traditional Andean agricultural practices.

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Opiate-producing yeast raises spectre of 'home-brewed heroin' | Chemistry World

Opiate-producing yeast raises spectre of 'home-brewed heroin' | Chemistry World | Natural Products Chemistry Breaking News | Scoop.it
Warnings that completion of final steps in opiate biosynthesis could be a double-edged sword
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Antiviral Activity of Diterpene Esters on Chikungunya Virus and HIV Replication

Antiviral Activity of Diterpene Esters on Chikungunya Virus and HIV Replication | Natural Products Chemistry Breaking News | Scoop.it

Recently, new daphnane, tigliane, and jatrophane diterpenoids have been isolated from various Euphorbiaceae species, of which some have been shown to be potent inhibitors of chikungunya virus (CHIKV) replication. To further explore this type of compound, the antiviral activity of a series of 29 commercially available natural diterpenoids was evaluated. Phorbol-12,13-didecanoate (11) proved to be the most potent inhibitor, with an EC50 value of 6.0 ± 0.9 nM and a selectivity index (SI) of 686, which is in line with the previously reported anti-CHIKV potency for the structurally related 12-O-tetradecanoylphorbol-13-acetate (13). Most of the other compounds exhibited low to moderate activity, including an ingenane-type diterpene ester, compound 28, with an EC50 value of 1.2 ± 0.1 μM and SI = 6.4. Diterpene compounds are known also to inhibit HIV replication, so the antiviral activities of compounds 129 were evaluated also against HIV-1 and HIV-2. Tigliane- (4β-hydroxyphorbol analogues 101113,1516, and 18) and ingenane-type (27 and 28) diterpene esters were shown to inhibit HIV replication in vitro at the nanomolar level. A Pearson analysis performed with the anti-CHIKV and anti-HIV data sets demonstrated a linear relationship, which supported the hypothesis made that PKC may be an important target in CHIKV replication.


J. Nat. Prod., Article ASAP
DOI: 10.1021/acs.jnatprod.5b00073
Publication Date (Web): May 13, 2015




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The use of the lactone motif in chemical communication

The use of the lactone motif in chemical communication | Natural Products Chemistry Breaking News | Scoop.it

A wide variety of organisms communicate via the chemical channel using small molecules. A structural feature quite often found is the lactone motif. In the present paper, the current knowledge on such lactones will be described, concentrating on the structure, chemistry, function, biosynthesis and synthesis of these compounds. Lactone semiochemicals from insects, vertebrates and bacteria, which this article will focus on, are particularly well investigated. In addition, some ideas on the advantageous use of lactones as volatile signals, which promoted their evolutionary development, will be discussed.


Nat. Prod. Rep., 2015, Advance Article


DOI: 10.1039/C5NP00006H

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13C NMR Metabolomics: INADEQUATE Network Analysis

13C NMR Metabolomics: INADEQUATE Network Analysis | Natural Products Chemistry Breaking News | Scoop.it
The many advantages of 13C NMR are often overshadowed by its intrinsically low sensitivity. Given that carbon makes up the backbone of most biologically relevant molecules, 13C NMR offers a straightforward measurement of these compounds. Two-dimensional 13C–13C correlation experiments like INADEQUATE (incredible natural abundance double quantum transfer experiment) are ideal for the structural elucidation of natural products and have great but untapped potential for metabolomics analysis. We demonstrate a new and semiautomated approach called INETA (INADEQUATE network analysis) for the untargeted analysis of INADEQUATE data sets using an in silico INADEQUATE database. We demonstrate this approach using isotopically labeled Caenorhabditis elegans mixtures


Anal. Chem., Article ASAP
DOI: 10.1021/acs.analchem.5b00867
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Achievement of 1020 MHz NMR (JEOL)

Achievement of 1020 MHz NMR (JEOL) | Natural Products Chemistry Breaking News | Scoop.it
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Structural aspects of phenylglycines, their biosynthesis and occurrence in peptide natural products

Structural aspects of phenylglycines, their biosynthesis and occurrence in peptide natural products | Natural Products Chemistry Breaking News | Scoop.it

Phenylglycine-type amino acids occur in a wide variety of peptide natural products, including glycopeptide antibiotics and biologically active linear and cyclic peptides. Sequencing of biosynthesis gene clusters of chloroeremomycin, balhimycin and pristinamycin paved the way for intensive investigations on the biosynthesis of 4-hydroxyphenylglycine (Hpg), 3,5-dihydroxyphenylglycine (Dpg) and phenylglycine (Phg) in recent years. The significance and importance of this type of unusual non-proteinogenic aromatic amino acids also for medicinal chemistry has drawn the attention of many research groups and pharmaceutical companies. Herein structures and properties of phenylglycine containing natural products as well as the biosynthetic origin and incorporation of phenylglycines are discussed.


Nat. Prod. Rep., 2015, Advance Article


DOI: 10.1039/C5NP00025D

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Anti-parasitic Guanidine and Pyrimidine Alkaloids from the Marine Sponge Monanchora arbuscula

Anti-parasitic Guanidine and Pyrimidine Alkaloids from the Marine Sponge Monanchora arbuscula | Natural Products Chemistry Breaking News | Scoop.it
HPLC-UV-ELSD-MS-guided fractionation of the anti-parasitic extract obtained from the marine sponge Monanchora arbuscula, collected off the southeastern coast of Brazil, led to the isolation of a series of guanidine and pyrimidine alkaloids. The pyrimidines monalidine A (1) and arbusculidine A (7), as well as the guanidine alkaloids batzellamide A (8) and hemibatzelladines 9–11, represent new minor constituents that were identified by analysis of spectroscopic data. The total synthesis of monalidine A confirmed its structure. Arbusculidine A (7), related to the ptilocaulin/mirabilin/netamine family of tricyclic guanidine alkaloids, is the first in this family to possess a benzene ring. Batzellamide A (8) and hemibatzelladines 9–11 represent new carbon skeletons that are related to the batzelladines. Evaluation of the anti-parasitic activity of the major known metabolites, batzelladines D (12), F (13), L (14), and nor-L (15), as well as of synthetic monalidine A (1), against Trypanosoma cruzi and Leishmania infantum is also reported, along with a detailed investigation of parasite cell-death pathways promoted by batzelladine L (14) and norbatzelladine L (15).


J. Nat. Prod., Article ASAP
DOI: 10.1021/acs.jnatprod.5b00070
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Chinese scientists genetically modify human embryos

Chinese scientists genetically modify human embryos | Natural Products Chemistry Breaking News | Scoop.it

Rumours of germline modification prove true — and look set to reignite an ethical debate.


Serious obstacles

The team injected 86 embryos and then waited 48 hours, enough time for the CRISPR/Cas9 system and the molecules that replace the missing DNA to act — and for the embryos to grow to about eight cells each. Of the 71 embryos that survived, 54 were genetically tested. This revealed that just 28 were successfully spliced, and that only a fraction of those contained the replacement genetic material. “If you want to do it in normal embryos, you need to be close to 100%,” Huang says. “That’s why we stopped. We still think it’s too immature.”

His team also found a surprising number of ‘off-target’ mutations assumed to be introduced by the CRISPR/Cas9 complex acting on other parts of the genome. This effect is one of the main safety concerns surrounding germline gene editing because these unintended mutations could be harmful. The rates of such mutations were much higher than those observed in gene-editing studies of mouse embryos or human adult cells. And Huang notes that his team likely only detected a subset of the unintended mutations because their study looked only at a portion of the genome, known as the exome. “If we did the whole genome sequence, we would get many more,” he says.


NatProdChem's insight:

We are there ... PM

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MH's curator insight, April 23, 3:59 AM

Et voici... l'humain génétiquement modifié. Bienvenue à Gattaca.

 

Les questions éthiques sont majeures. On peut à ce titre s'interroger sur les raisons pour lesquelles les Chinois n'ont pas nos blocages : différence culturelle, régime autoritaire exigeant des résultats... ? Ou est-ce simplement qu'ils le font parce qu'ils en sont capables et pas nous ?

 

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Molecular Networking and Pattern-Based Genome Mining Improves Discovery of Biosynthetic Gene Clusters and their Products from Salinispora Species

Molecular Networking and Pattern-Based Genome Mining Improves Discovery of Biosynthetic Gene Clusters and their Products from Salinispora Species | Natural Products Chemistry Breaking News | Scoop.it

Katherine R. Duncan14Max Crüsemann14Anna Lechner14Anindita Sarkar1Jie Li1Nadine Ziemert1Mingxun Wang2Nuno Bandeira2Bradley S. Moore13Pieter C. Dorrestein3,Paul R. Jensen

Genome sequencing has revealed that bacteria contain many more biosynthetic gene clusters than predicted based on the number of secondary metabolites discovered to date. While this biosynthetic reservoir has fostered interest in new tools for natural product discovery, there remains a gap between gene cluster detection and compound discovery. Here we apply molecular networking and the new concept of pattern-based genome mining to 35 Salinispora strains, including 30 for which draft genome sequences were either available or obtained for this study. The results provide a method to simultaneously compare large numbers of complex microbial extracts, which facilitated the identification of media components, known compounds and their derivatives, and new compounds that could be prioritized for structure elucidation. These efforts revealed considerable metabolite diversity and led to several molecular family-gene cluster pairings, of which the quinomycin-type depsipeptide retimycin A was characterized and linked to gene cluster NRPS40 using pattern-based bioinformatic approaches

doi:10.1016/j.chembiol.2015.03.010




NatProdChem's insight:

Amazing job 

MB

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Biogenetically-Inspired Total Synthesis of Epidithiodiketopiperazines and Related Alkaloids

Biogenetically-Inspired Total Synthesis of Epidithiodiketopiperazines and Related Alkaloids | Natural Products Chemistry Breaking News | Scoop.it

Natural products chemistry has historically been the prime arena for the discovery of new chemical transformations and the fountain of insights into key biological processes. It remains a fervent incubator of progress in the fields of chemistry and biology and an exchange mediating the flow of ideas between these allied fields of science. It is with this ethos that our group has taken an interest in and pursued the synthesis of a complex family of natural products termed the dimeric epipolythiodiketopiperazine (ETP) alkaloids. We present here an Account of the highly complex target molecules to which we pegged our ambitions, our systematic and relentless efforts toward those goals, the chemistry we developed in their pursuit, and the insight we have gained for their translational potential as potent anticancer molecules.


Acc. Chem. Res., Article ASAP
DOI: 10.1021/ar500454v
Publication Date (Web): April 6, 2015


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mQTL.NMR: An Integrated Suite for Genetic Mapping of Quantitative Variations of 1H NMR-Based Metabolic Profiles

mQTL.NMR: An Integrated Suite for Genetic Mapping of Quantitative Variations of 1H NMR-Based Metabolic Profiles | Natural Products Chemistry Breaking News | Scoop.it

High-throughput 1H nuclear magnetic resonance (NMR) is an increasingly popular robust approach for qualitative and quantitative metabolic profiling, which can be used in conjunction with genomic techniques to discover novel genetic associations through metabotype quantitative trait locus (mQTL) mapping. There is therefore a crucial necessity to develop specialized tools for an accurate detection and unbiased interpretability of the genetically determined metabolic signals. Here we introduce and implement a combined chemoinformatic approach for objective and systematic analysis of untargeted 1H NMR-based metabolic profiles in quantitative genetic contexts. The R/Bioconductor mQTL.NMR package was designed to (i) perform a series of preprocessing steps restoring spectral dependency in collinear NMR data sets to reduce the multiple testing burden, (ii) carry out robust and accurate mQTL mapping in human cohorts as well as in rodent models, (iii) statistically enhance structural assignment of genetically determined metabolites, and (iv) illustrate results with a series of visualization tools. Built-in flexibility and implementation in the powerful R/Bioconductor framework allow key preprocessing steps such as peak alignment, normalization, or dimensionality reduction to be tailored to specific problems. The mQTL.NMR package is freely available with its source code through the Comprehensive R/Bioconductor repository and its own website (http://www.ican-institute.org/tools/). It represents a significant advance to facilitate untargeted metabolomic data processing and quantitative analysis and their genetic mapping.


Anal. Chem., Article ASAP
DOI: 10.1021/acs.analchem.5b00145



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'Skunk-like' cannabis associated with 24% of new psychosis cases

'Skunk-like' cannabis associated with 24% of new psychosis cases | Natural Products Chemistry Breaking News | Scoop.it
NatProdChem's insight:

Lancet paper here : http://www.thelancet.com/journals/lanpsy/article/PIIS2215-0366%2814%2900117-5/abstract

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