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  1. Article ; Online: Analysis of Approaches to Anti-tuberculosis Compounds

    Sara Motamen / Ronald J. Quinn

    ACS Omega, Vol 5, Iss 44, Pp 28529-

    2020  Volume 28540

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2020-10-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: Binding Studies of the Prodrug HAO472 to SARS-Cov‑2 Nsp9 and Variants

    Miaomiao Liu / Dene R. Littler / Jamie Rossjohn / Ronald J Quinn

    ACS Omega, Vol 7, Iss 8, Pp 7327-

    2022  Volume 7332

    Keywords Chemistry ; QD1-999
    Language English
    Publishing date 2022-02-01T00:00:00Z
    Publisher American Chemical Society
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: Development of a target identification approach using native mass spectrometry

    Miaomiao Liu / Wesley C. Van Voorhis / Ronald J. Quinn

    Scientific Reports, Vol 11, Iss 1, Pp 1-

    2021  Volume 12

    Abstract: Abstract A key step in the development of new pharmaceutical drugs is the identification of the molecular target and distinguishing this from all other gene products that respond indirectly to the drug. Target identification remains a crucial process and ...

    Abstract Abstract A key step in the development of new pharmaceutical drugs is the identification of the molecular target and distinguishing this from all other gene products that respond indirectly to the drug. Target identification remains a crucial process and a current bottleneck for advancing hits through the discovery pipeline. Here we report a method, that takes advantage of the specific detection of protein–ligand complexes by native mass spectrometry (MS) to probe the protein partner of a ligand in an untargeted method. The key advantage is that it uses unmodified small molecules for binding and, thereby, it does not require labelled ligands and is not limited by the chemistry required to tag the molecule. We demonstrate the use of native MS to identify known ligand–protein interactions in a protein mixture under various experimental conditions. A protein–ligand complex was successfully detected between parthenolide and thioredoxin (PfTrx) in a five-protein mixture, as well as when parthenolide was mixed in a bacterial cell lysate spiked with PfTrx. We provide preliminary data that native MS could be used to identify binding targets for any small molecule.
    Keywords Medicine ; R ; Science ; Q
    Subject code 500
    Language English
    Publishing date 2021-01-01T00:00:00Z
    Publisher Nature Portfolio
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Native Mass Spectrometry in Fragment-Based Drug Discovery

    Liliana Pedro / Ronald J. Quinn

    Molecules, Vol 21, Iss 8, p

    2016  Volume 984

    Abstract: The advent of native mass spectrometry (MS) in 1990 led to the development of new mass spectrometry instrumentation and methodologies for the analysis of noncovalent protein–ligand complexes. Native MS has matured to become a fast, simple, highly ... ...

    Abstract The advent of native mass spectrometry (MS) in 1990 led to the development of new mass spectrometry instrumentation and methodologies for the analysis of noncovalent protein–ligand complexes. Native MS has matured to become a fast, simple, highly sensitive and automatable technique with well-established utility for fragment-based drug discovery (FBDD). Native MS has the capability to directly detect weak ligand binding to proteins, to determine stoichiometry, relative or absolute binding affinities and specificities. Native MS can be used to delineate ligand-binding sites, to elucidate mechanisms of cooperativity and to study the thermodynamics of binding. This review highlights key attributes of native MS for FBDD campaigns.
    Keywords native MS ; fragment-based drug discovery ; noncovalent interaction ; protein-ligand complex ; fragment-based screening ; binding stoichiometry ; binding specificity ; binding affinity ; structure-activity relationship ; Organic chemistry ; QD241-441
    Language English
    Publishing date 2016-07-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  5. Article ; Online: Lessons from Exploring Chemical Space and Chemical Diversity of Propolis Components

    Trong D. Tran / Steven M. Ogbourne / Peter R. Brooks / Norberto Sánchez-Cruz / José L. Medina-Franco / Ronald J. Quinn

    International Journal of Molecular Sciences, Vol 21, Iss 4988, p

    2020  Volume 4988

    Abstract: Propolis is a natural resinous material produced by bees and has been used in folk medicines since ancient times. Due to it possessing a broad spectrum of biological activities, it has gained significant scientific and commercial interest over the last ... ...

    Abstract Propolis is a natural resinous material produced by bees and has been used in folk medicines since ancient times. Due to it possessing a broad spectrum of biological activities, it has gained significant scientific and commercial interest over the last two decades. As a result of searching 122 publications reported up to the end of 2019, we assembled a unique compound database consisting of 578 components isolated from both honey bee propolis and stingless bee propolis, and analyzed the chemical space and chemical diversity of these compounds. The results demonstrated that both honey bee propolis and stingless bee propolis are valuable sources for pharmaceutical and nutraceutical development.
    Keywords honey bee propolis ; stingless bee propolis ; natural products ; phenolics ; terpenoids ; chemoinformatics ; Biology (General) ; QH301-705.5 ; Chemistry ; QD1-999
    Language English
    Publishing date 2020-07-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  6. Article ; Online: A Phenotarget Approach for Identifying an Alkaloid Interacting with the Tuberculosis Protein Rv1466

    Yan Xie / Yunjiang Feng / Angela Di Capua / Tin Mak / Garry W. Buchko / Peter J. Myler / Miaomiao Liu / Ronald J. Quinn

    Marine Drugs, Vol 18, Iss 3, p

    2020  Volume 149

    Abstract: In recent years, there has been a revival of interest in phenotypic-based drug discovery (PDD) due to target-based drug discovery (TDD) falling below expectations. Both PDD and TDD have their unique advantages and should be used as complementary methods ... ...

    Abstract In recent years, there has been a revival of interest in phenotypic-based drug discovery (PDD) due to target-based drug discovery (TDD) falling below expectations. Both PDD and TDD have their unique advantages and should be used as complementary methods in drug discovery. The PhenoTarget approach combines the strengths of the PDD and TDD approaches. Phenotypic screening is conducted initially to detect cellular active components and the hits are then screened against a panel of putative targets. This PhenoTarget protocol can be equally applied to pure compound libraries as well as natural product fractions. Here we described the use of the PhenoTarget approach to identify an anti-tuberculosis lead compound. Fractions from Polycarpa aurata were identified with activity against Mycobacterium tuberculosis H37Rv. Native magnetic resonance mass spectrometry (MRMS) against a panel of 37 proteins from Mycobacterium proteomes showed that a fraction from a 95% ethanol re-extraction specifically formed a protein-ligand complex with Rv1466, a putative uncharacterized Mycobacterium tuberculosis protein. The natural product responsible was isolated and characterized to be polycarpine. The molecular weight of the ligand bound to Rv1466, 233 Da, was half the molecular weight of polycarpine less one proton, indicating that polycarpine formed a covalent bond with Rv1466.
    Keywords phenotarget approach ; mrms ; protein-ligand complex ; polycarpine ; Biology (General) ; QH301-705.5
    Subject code 500
    Language English
    Publishing date 2020-03-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  7. Article ; Online: Genome-Inspired Chemical Exploration of Marine Fungus Aspergillus fumigatus MF071

    Jianying Han / Miaomiao Liu / Ian D. Jenkins / Xueting Liu / Lixin Zhang / Ronald J. Quinn / Yunjiang Feng

    Marine Drugs, Vol 18, Iss 352, p

    2020  Volume 352

    Abstract: The marine-derived fungus Aspergillus fumigatus MF071, isolated from sediment collected from the Bohai Sea, China, yielded two new compounds 19 S ,20-epoxy-18-oxotryprostatin A ( 1 ) and 20-hydroxy-18-oxotryprostatin A ( 2 ), in addition to 28 known ... ...

    Abstract The marine-derived fungus Aspergillus fumigatus MF071, isolated from sediment collected from the Bohai Sea, China, yielded two new compounds 19 S ,20-epoxy-18-oxotryprostatin A ( 1 ) and 20-hydroxy-18-oxotryprostatin A ( 2 ), in addition to 28 known compounds ( 3 – 30 ). The chemical structures were established on the basis of 1D, 2D NMR and HRESIMS spectroscopic data. This is the first report on NMR data of monomethylsulochrin-4-sulphate ( 4 ) and pseurotin H ( 10 ) as naturally occurring compounds. Compounds 15 , 16 , 20 , 23 , and 30 displayed weak antibacterial activity (minimum inhibitory concentration: 100 μg/mL). Compounds 18 and 19 exhibited strong activity against S. aureus (minimum inhibitory concentration: 6.25 and 3.13 μg/mL, respectively) and E. coli (minimum inhibitory concentration: 6.25 and 3.13 μg/mL, respectively). A genomic data analysis revealed the putative biosynthetic gene clusters ftm for fumitremorgins, pso for pseurotins, fga for fumigaclavines, and hel for helvolinic acid. These putative biosynthetic gene clusters fundamentally underpinned the enzymatic and mechanistic function study for the biosynthesis of these compounds. The current study reported two new compounds and biosynthetic gene clusters of fumitremorgins, pseurotins, fumigaclavines and helvolinic acid from Aspergillus fumigatus MF071.
    Keywords Aspergillus fumigatus ; genome mining ; chemical diversity ; antimicrobial activity ; biosynthetic gene cluster ; prenyltransferase ; Biology (General) ; QH301-705.5
    Subject code 540
    Language English
    Publishing date 2020-07-01T00:00:00Z
    Publisher MDPI AG
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article ; Online: Calcium channels and iron metabolism

    Matthew K. Boag / Linlin Ma / George D. Mellick / Dean L. Pountney / Yunjiang Feng / Ronald J. Quinn / Alan Wee-Chung Liew / Mahendiran Dharmasivam / Mahan Gholam Azad / Rizwana Afroz / Des R. Richardson

    Redox Biology, Vol 47, Iss , Pp 102136- (2021)

    A redox catastrophe in Parkinson's disease and an innovative path to novel therapies?

    2021  

    Abstract: Autonomously spiking dopaminergic neurons of the substantia nigra pars compacta (SNpc) are exquisitely specialized and suffer toxic iron-loading in Parkinson's disease (PD). However, the molecular mechanism involved remains unclear and critical to ... ...

    Abstract Autonomously spiking dopaminergic neurons of the substantia nigra pars compacta (SNpc) are exquisitely specialized and suffer toxic iron-loading in Parkinson's disease (PD). However, the molecular mechanism involved remains unclear and critical to decipher for designing new PD therapeutics. The long-lasting (L-type) CaV1.3 voltage-gated calcium channel is expressed at high levels amongst nigral neurons of the SNpc, and due to its role in calcium and iron influx, could play a role in the pathogenesis of PD. Neuronal iron uptake via this route could be unregulated under the pathological setting of PD and potentiate cellular stress due to its redox activity. This Commentary will focus on the role of the CaV1.3 channels in calcium and iron uptake in the context of pharmacological targeting. Prospectively, the audacious use of artificial intelligence to design innovative CaV1.3 channel inhibitors could lead to breakthrough pharmaceuticals that attenuate calcium and iron entry to ameliorate PD pathology.
    Keywords Iron ; Iron-loading ; Iron transport ; Iron redox cycling ; Iron dyshomeostasis ; Parkinson's disease ; Medicine (General) ; R5-920 ; Biology (General) ; QH301-705.5
    Language English
    Publishing date 2021-11-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  9. Article ; Online: A systems approach using OSMAC, Log P and NMR fingerprinting

    Miaomiao Liu / Tanja Grkovic / Xueting Liu / Jianying Han / Lixin Zhang / Ronald J. Quinn

    Synthetic and Systems Biotechnology, Vol 2, Iss 4, Pp 276-

    An approach to novelty

    2017  Volume 286

    Abstract: The growing number of sequenced microbial genomes has revealed a remarkably large number of secondary metabolite biosynthetic clusters for which the compounds are still unknown. The aim of the present work was to apply a strategy to detect newly induced ... ...

    Abstract The growing number of sequenced microbial genomes has revealed a remarkably large number of secondary metabolite biosynthetic clusters for which the compounds are still unknown. The aim of the present work was to apply a strategy to detect newly induced natural products by cultivating microorganisms in different fermentation conditions. The metabolomic analysis of 4160 fractions generated from 13 actinomycetes under 32 different culture conditions was carried out by 1H NMR spectroscopy and multivariate analysis. The principal component analysis (PCA) of the 1H NMR spectra showed a clear discrimination between those samples within PC1 and PC2. The fractions with induced metabolites that are only produced under specific growth conditions was identified by PCA analysis. This method allows an efficient differentiation within a large dataset with only one fractionation step. This work demonstrates the potential of NMR spectroscopy in combination with metabolomic data analysis for the screening of large sets of fractions.
    Keywords NMR fingerprints ; OSMAC ; Metabolites ; Biotechnology ; TP248.13-248.65 ; Biology (General) ; QH301-705.5
    Subject code 500
    Language English
    Publishing date 2017-12-01T00:00:00Z
    Publisher KeAi Communications Co., Ltd.
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  10. Article: Naturally occurring scaffolds for compound library design: convenient access to bis-aryl 1-azaadamantanes carrying a vicinal amino alcohol motif

    Taheri, Abuzar / Mikhail Krasavin / Ronald J. Quinn

    Tetrahedron letters. 2014 Sept. 24, v. 55, no. 39

    2014  

    Abstract: The vast majority of scaffolds found in natural products are absent from the currently available compound collections for biological screening. At the same time, scaffolds derived from natural products may have a distinct advantage over non-natural cores ...

    Abstract The vast majority of scaffolds found in natural products are absent from the currently available compound collections for biological screening. At the same time, scaffolds derived from natural products may have a distinct advantage over non-natural cores in terms of providing compounds endowed with biological activities and should be used extensively in screening library design. We have developed a synthetic approach to merging a naturally occurring 1-azaadamantane core with a vicinal amino alcohol moiety that is also common in natural product chemical space. The synthesis features diastereoselective epoxidation of racemic chiral 2,6-diaryl-4-methylene 1-azaadamantanes with subsequent SN2-type epoxide opening in aqueous isopropanol.
    Keywords amino alcohols ; bioactive properties ; diastereoselectivity ; epoxidation reactions ; isopropyl alcohol ; moieties ; screening
    Language English
    Dates of publication 2014-0924
    Size p. 5390-5393.
    Publishing place Elsevier Ltd
    Document type Article
    ZDB-ID 204287-3
    ISSN 1873-3581 ; 0040-4039
    ISSN (online) 1873-3581
    ISSN 0040-4039
    DOI 10.1016/j.tetlet.2014.08.020
    Database NAL-Catalogue (AGRICOLA)

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