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Propagating annotations of molecular networks using in silico fragmentation

Ricardo R. da Silva Avner Schlessinger Mingxun Wang Louis-Félix Nothias Justin J. J. van der Hooft Andrés Mauricio Caraballo-Rodríguez Evan Fox Marcy J. Balunas Jonathan L. Klassen Norberto Peporine Lopes Pieter C. Dorrestein

Plos Computational Biology, 2018

https://doi.org/10.1371/journal.pcbi.1006089

Marcy Balunas

Balunas Marcy

ORCID: 0000-0003-2374-4048

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A new HPLC-DAD-MS/MS method for the simultaneous determination of major compounds in the crude extract of Lychnophora salicifolia Mart. (Brazilian arnicao) leaves: Application to chemical variability evaluation 10.1016/j.aca.2012.08.027

Analysis of Insect Cuticular Compounds by Non-lethal Solid Phase Micro Extraction with Styrene-Divinylbenzene Copolymers 10.1007/s10886-012-0109-7

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Characterisation of Flavonoid Aglycones by Negative Ion Chip-Based Nanospray Tandem Mass Spectrometry 10.1155/2012/259217

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Exogenous influences on plant secondary metabolite levels 10.1016/j.anifeedsci.2012.07.002

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Gas-phase reactivity of protonated 2-oxazoline derivatives: mass spectrometry and computational studies 10.1002/rcm.6182

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Meroterpenes isolated from the endophytic fungus Guignardia mangiferae 10.1016/j.phytol.2012.05.004

Novel sesquiterpene lactones from Eremanthus seidelii 10.1016/j.tetlet.2012.09.007

Pre-clinical pharmacokinetics of the acridine antitumour candidate AC04 and its 1-oxo-metabolite plasma profile 10.3109/00498254.2011.654000

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Synthesizing Software Verifiers from Proof Rules 10.1145/2345156.2254112

The relationship between leaf nitrogen, nitrogen metabolites and herbivory in two species of Nyctaginaceae from the Brazilian Cerrado 10.1016/j.envexpbot.2011.07.010

Uptake of Seeds Secondary Metabolites by Virola surinamensis Seedlings 10.1155/2012/721494

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Application of the Atoms in Molecules Theory and Computational Chemistry in Mass Spectrometry Analysis of 1,4-Naphthoquinone Derivatives 10.1021/jp203912d

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Dissociation of deprotonated microcystin variants by collision-induced dissociation following electrospray ionization 10.1002/rcm.5083

Effects of chlorogenic acid on neutrophil locomotion functions in response to inflammatory stimulus 10.1016/j.jep.2011.02.033

Generation of Naphthoquinone Radical Anions by Electrospray Ionization: Solution, Gas-Phase, and Computational Chemistry Studies 10.1021/jp202322n

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Neurobiological activity of Parawixin 10, a novel anticonvulsant compound isolated from Parawixia bistriata spider venom (Araneidae: Araneae) 10.1016/j.yebeh.2011.05.008

Patent Literature on Mosquito Repellent Inventions which Contain Plant Essential Oils - A Review 10.1055/s-0030-1270723

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Re-examination of the anion derivatives of isoflavones by radical fragmentation in negative electrospray ionization tandem mass spectrometry: experimental and computational studies 10.1002/rcm.5075

Selectivity in reduction of natural furanoheliangolides with Stryker's reagent 10.1039/c1ob05734k

The application of "double isolation" in Fourier transform ion cyclotron resonance sustained off-resonance irradiation collisionally-induced dissociation tandem mass spectrometry to remove labile isobaric impurities 10.1255/ejms.1145

The Protective Role of Lychnophora ericoides Mart. (Brazilian Arnica) in 1,2-Dimethylhydrazine-Induced Experimental Colon Carcinogenesis 10.1080/01635581.2011.539310

Validation of a gas chromatographic method to quantify sesquiterpenes in copaiba oils 10.1016/j.jpba.2010.10.006

Alkaloids from Stems of Esenbeckia leiocarpa Engl. (Rutaceae) as Potential Treatment for Alzheimer Disease 10.3390/molecules15129205

Antimicrobial activity of Aegiphila sellowiana Cham., Lamiaceae, against oral pathogens 10.1590/S0102-695X2010000200018

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Diketopiperazines produced by endophytic fungi found in association with two Asteraceae species 10.1016/j.phytochem.2010.05.012

Electrospray MS-based characterization of beta-carbolines - mutagenic constituents of thermally processed meat 10.1002/mnfr.200900064

Fragmentation studies and electrospray ionization mass spectrometry of lapachol: protonated, deprotonated and cationized species 10.1002/rcm.4625

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New Ceramides from Acnistus arborescens 10.1590/S0103-50532010000500014

The cuticular hydrocarbons profiles in the stingless bee Melipona marginata reflect task-related differences 10.1016/j.jinsphys.2010.02.004

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Chemical Signals in the Stingless Bee, Frieseomelitta varia, Indicate Caste, Gender, Age, and Reproductive Status 10.1007/s10886-009-9691-8

Gas-phase dissociation of 1,4-naphthoquinone derivative anions by electrospray ionization tandem mass spectrometry 10.1002/jms.1600

Gas-phase fragmentation of gamma-lactone derivatives by electrospray ionization tandem mass spectrometry 10.1002/jms.1682

Inhibitory effects of Solidago chilensis Meyen hydroalcoholic extract on acute inflammation 10.1016/j.jep.2009.01.029

Rapid Screening and Identification of Polar Constituents from Brazilian Arnica Lychnophora sp by LC-UV/DAD-ESI-MS and LC-UV/DAD-ESI-MS/MS Analysis 10.1365/s10337-009-1036-9

Synthesis of Phthalocyanines-ALA Conjugates: Water-Soluble Compounds with Low Aggregation 10.1021/jo901633a

A theoretical and mass spectrometry study of the fragmentation of mycosporine-like amino acids 10.1016/j.ijms.2008.02.014

Antileukemic effects of Didemnum psammatodes (Tunicata: Ascidiacea) constituents 10.1016/j.cbpa.2007.02.011

Application of high-resolution electrospray mass spectrometry for the elucidation of the disproportionation reaction of iodobenzene diacetate 10.1016/j.ijms.2008.06.012

Biological activities from extracts of endophytic fungi isolated from Viguiera arenaria and Tithonia diversifolia 10.1111/j.1574-695X.2007.00354.x

Characterization of interactions between polyphenolic compounds and human serum proteins by capillary electrophoresis 10.1007/s00216-008-2046-4

Comparative analysis of the gas-phase reactions of cylindrospermopsin and the difference in the alkali metal cation mobility 10.1002/rcm.3567

Cytotoxic activity of a dichloromethane extract and fractions obtained from Eudistoma vannamei (Tunicata: Ascidiacea) 10.1016/j.cbpa.2007.02.018

Detailed H-1 and C-13 NMR structural assignment and relative stereochemistry determination for three closely related sesquiterpene lactones 10.1002/mrc.2220

Glycosides, caffeoylquinic acids and flavonoids from the polar extract of leaves of Lychnophora ericoides Mart. (Asteraceae) 10.1016/j.bse.2007.12.002

Ion fluxes and hematological parameters of two teleosts from the Rio Negro, Amazon, exposed to hypoxia 10.1590/S1519-69842008000300015

Negative ion 'chip-based' nanospray tandem mass spectrometry for the analysis of flavonoids in glandular trichomes of Lychnophora ericoides Mart. (Asteraceae) 10.1002/rcm.3802

Nestmate recognition in a stingless bee: does the similarity of chemical cues determine guard acceptance? 10.1016/j.anbehav.2007.08.028

Neuropharmacological effects in mice of Lychnophora species (Vernonieae, Asteraceae) and anticonvulsant activity of 4,5-di-O-[E]-caffeoylquinic acid isolated from the stem of L-rupestris and L-staavioides 10.1111/j.1742-7843.2007.00194.x

Online identification of chlorogenic acids, sesquiterpene lactones, and flavonoids in the Brazilian arnica Lychnophora ericoides Mart. (Asteraceae) leaves by HPLC-DAD-MS and HPLC-DAD-MS/MS and a validated HPLC-DAD method for their simultaneous analysis 10.1021/jf072812l

Sesquiterpene lactones and flavonoids from Lychnophora reticulata Gardn. (Asteraceae) 10.1016/j.bse.2007.09.010

Volatile Retention and Antifungal Properties of Spray-Dried Microparticles of Lippia sidoides Essential Oil 10.1080/07373930802464034

A new high-performance liquid chromatography assay for the determination of sesquiterpene lactone 15-deoxygoyazensolide in rat plasma 10.1016/j.aca.2007.08.034

Biochemical physiology of hypoxia in fish 10.1016/j.cbpa.2007.06.151

Differential ionisation of natural antioxidant polyenes in electrospray and nanospray mass spectrometry 10.1002/rcm.3286

Fragmentation of diketopiperazines from Aspergillus fumigatus by electrospray ionization tandem mass spectrometry (ESI-MS/MS) 10.1002/jms.1166

Fragmentation studies of monensin A and B in negative electrospray and nanospray tandem mass spectrometry 10.1255/ejms.874

Genotoxicity of 15-deoxygoyazensolide in bacteria and yeast 10.1016/j.mrgentox.2007.04.002

Influence of biochemical, mineral and morphological features of natural food on tropical cladocerans 10.1007/s10452-007-9117-z

Inhibition of acute nociceptive responses in rats after i. c. v. injection of Thr(6)-bradykinin, isolated from the venom of the social wasp, Polybia occidentalis 10.1038/sj.bjp.0707275

Inhibition of horseradish peroxidase catalytic activity by new 3-phenyleoumarin derivatives: Synthesis and structure-activity relationships 10.1016/j.bmc.2006.10.068

Liquid chromatography-tandem mass spectrometric method for determination of the anti-inflammatory compound vicenin-2 in the leaves of L-ericoides Mart. 10.1002/bmc.828

Medicinal plants: Factors of influence on the content of secondary metabolites 10.1590/S0100-40422007000200026

Metabolites from algae with economical impact 10.1016/j.cbpc.2006.05.007

Neuropharmacological profile of FrPbAII, purified from the venom of the social spider Parawixia bistriata (Araneae, Araneidae), in Wistar rats 10.1016/j.lfs.2006.10.002

Permeability profile estimation of flavonoids and other phenolic compounds by biopartitioning micellar capillary chromatography 10.1021/jf070730r

Radical ion generation processes of organic compounds in electrospray ionization mass spectrometry 10.2174/157019307779815910

Differences in secondary metabolites from leaf extracts of Mikania glomerata Sprengel obtained by micropropagation and cuttings 10.1590/S0102-695X2006000500003

Evaluation of the anti-inflammatory, analgesic and antipyretic activities of the natural polyphenol chlorogenic acid 10.1248/bpb.29.2236

Fragmentation studies of synthetic 2-acylamino-1,4-naphthoquinones by electrospray ionization mass spectrometry 10.1002/jms.1092

Influence of the alkali metal cation on the fragmentation of monensin in ESI-MS/MS 10.1590/S1516-93322006000300006

Letter: Radical ion and protonated molecule formation with retinal in electrospray and nanospray 10.1255/ejms.784

Mechanism for the elimination of aromatic molecules from polyenes in tandem mass spectrometry 10.1039/b609672g

Neurochemical characterization of a neuroprotective compound from Parawixia bistriata spider venom that inhibits synaptosomal uptake of GABA and glycine 10.1124/mol.105.017319

Variabilidade sazonal do teor de saponinas de Baccharis trimera (Less.) DC (Carqueja) e isolamento de flavona 10.1590/S0102-695X2006000400020

A study on the species present in solutions of hypervalent iodine(III) reagents by electrospray ionization mass spectrometry 10.1016/j.tetlet.2005.07.012

Analgesic activity of di-caffeoylquinic acids from roots of Lychnophora ericoides (Arnica da serra) 10.1016/j.jep.2004.09.043

Balance of xanthophylls molecular and protonated molecular ions in electrospray ionization 10.1002/jms.874

Biomimetic oxidation of praziquantel catalysed by metalloporphynins 10.1016/j.molcata.2004.09.015

Electrospray ionization mass spectrometry screening of piperidine alkaloids from Senna spectabilis (Fabaceae) extracts: Fast identification of new constituents and co-metabolites 10.1590/S0103-50532005000800023

Evaluation of the anti-inflammatory and antioxidant activities of di-C-glucosylflavones from Lychnophora ericoides (Asteraceae) 10.1055/s-2005-837742

Metabolic adjustments in two Amazonian cichlids exposed to hypoxia and anoxia 10.1016/j.cbpc.2005.04.006

Oxidative metabolism of 5-o-caffeoylquinic acid (chlorogenic acid), a bioactive natural product, by metalloporphyrin and rat liver mitochondria 10.1016/j.ejps.2005.04.014

Triple quadrupole tandem mass spectrometry of sesquiterpene lactones: a study of goyazensolide and its congeners 10.1002/jms.877

A anticonvulsive fraction from Scaptocosa raptoria (Araneae : Lycosidae) spider venom 10.1016/j.neulet.2004.08.064

Biosynthesis of tetrahydrofuran lignans in Virola surinamensis 10.1590/S1516-93322004000100009

Evidence for gas-phase redox chemistry inducing novel fragmentation in a complex natural product 10.1039/b311871a

Flavonoids from Lychnophora passerina (Asteraceae): potential antioxidants and UV-protectants 10.1016/j.bse.2003.08.003

Fragmentation studies on tetronasin by accurate-mass electrospray tandem mass spectrometry 10.1016/j.jasms.2003.10.020

Influence of air on polybutadiene used in the preparation of stationary phases for high-performance liquid chromatography 10.1016/j.chroma.2003.12.035

Inhibitory activity of flavonoids from Lychnophora sp on generation of reactive oxygen species by neutrophils upon stimulation by immune complexes 10.1002/ptr.1368

New butenolides in plandets of Virola surinamensis (Myristicaceae) 10.1248/cpb.52.1255

New chemical evidence for the ability to generate radical molecular ions of polyenes from ESI and HR-MALDI mass spectrometry 10.1039/b412154f

The biological activity in mammals and insects of the nucleosidic fraction from the spider Parawixia bistriata 10.1016/j.toxicon.2004.01.009

The fragmentation mechanism of five-membered lactones by electrospray ionisation tandem mass spectrometry 10.1016/j.ijms.2004.02.009

Total assignment of H-1 and C-13 NMR data for the sesquiterpene lactone 15-deoxygoyazensolide 10.1002/mrc.1314

Triterpenoids and flavonoids from Lychnophoriopsis candelabrum (Asteraceae) 10.1016/j.bse.2003.11.001

Effects of essential fatty acids and N and P-limited algae on the growth rate of tropical cladocerans 10.1046/j.1365-2427.2003.01048.x

Enantioselective determination of metoprolol acidic metabolite in plasma and urine using liquid chromatography chiral columns: applications to pharmacokinetics 10.1016/S1570-0232(02)00705-5

Novel gas-phase ion-molecule aromatic nucleophilic substitution in beta-carbolines 10.1039/b210117c

Preparation of a polybutadiene stationary phase immobilized by gamma radiation for reversed-phase high-performance liquid chromatography 10.1016/S0021-9673(02)01658-8

Quantification of furanoheliangolides by HPLC and GC 10.1590/S1516-93322003000300014

Sesquiterpene lactones from Lychnophora ericoides 10.1021/np020314v

Sodium monensin dihydrate 10.1107/S1600536803022980

The effect of ruthenium(II) chloride on the formation of protonated parent ions in electrospray mass spectrometry 10.1039/b309913j

Trypanocidal activity of Lychnophora staavioides Mart. (Vernonieae, Asteraceae) 10.1078/094471103322331430

Fragmentation studies on lasalocid acid by accurate mass electrospray mass spectrometry 10.1039/b201662a

Fragmentation studies on monensin A and B by accurate-mass electrospray tandem mass spectrometry 10.1002/rcm.592

Fragmentation studies on monensin A by sequential electrospray mass spectrometry 10.1039/b110412h

Phytochemical study of Lychnophora markgravii (Asteraceae) 10.1016/S0305-1978(01)00127-2

A study of the effect of pH, solvent system, cone potential and the addition of crown ethers on the formation of the monensin protonated parent ion in electrospray mass spectrometry 10.1039/b106852k

Analgesic activity of the lignans from Lychnophora ericoides 10.1016/S0031-9422(00)00388-5

Brazilian species of Viguiera (Asteraceae) exhibit low levels of its sequence variation 10.1017/S0960428600000330

Peridinin as the major biological carotenoid quencher of singlet oxygen in marine algae Gonyaulax polyedra 10.1006/bbrc.2000.2142

Phenylpropanoid derivatives and biflavones at different stages of differentiation and development of Araucaria angustifolia 10.1016/S0031-9422(00)00239-9

Antifungal constituents from roots of Virola surinamensis 10.1016/S0031-9422(98)00709-2

Antimalarial use of volatile oil from leaves of Virola surinamensis (Rol.) Warb. by Waiapi Amazon Indians 10.1016/S0378-8741(99)00072-0

Butanolides as a common feature of Iryanthera lancifolia and Virola surinamensis 10.1016/S0031-9422(97)01092-3

Flavonoids and lignans from Virola surinamensis twigs and their in vitro activity against Trypanosoma cruzi 10.1055/s-2006-957548

Circadian and seasonal variation in the essential oil from Virola surinamensis leaves 10.1016/S0031-9422(97)00324-5

Lignans, gamma-lactones and propiophenones of Virola surinamensis 10.1016/S0031-9422(96)00408-6

THE CHEMISTRY OF BRAZILIAN MYRISTICACEAE .36. A BUTANOLIDE FROM SEEDLINGS AND MICROPROPAGATED LEAVES OF VIROLA-SURINAMENSIS 10.1016/S0031-9422(00)86877-6

Global chemical analysis of biology by mass spectrometry 10.1038/s41570-017-0054

Evolution of queen cuticular hydrocarbons and worker reproduction in stingless bees 10.1038/s41559-017-0185

Disease Modifying Effects of the Spider Toxin Parawixin2 in the Experimental Epilepsy Model 10.3390/toxins9090262

Gas-phase fragmentation of protonated piplartine and its fungal metabolites using tandem mass spectrometry and computational chemistry 10.1002/jms.3955

Gas-phase dissociation study of erythrinian alkaloids by electrospray ionization mass spectrometry and computational methods 10.1002/jms.3962

Fragmentation pathway and structural characterization of new glycosylated phenolic derivatives from Eremanthus glomerulatus Less (Asteraceae) by electrospray ionization tandem mass spectrometry 10.1002/jms.3982

An integrative omics perspective for the analysis of chemical signals in ecological interactions 10.1039/C7CS00368D

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Base-Controlled Regioselective Functionalization of Chloro-Substituted Quinolines 10.1021/acs.joc.7b02855

Degradation of atrazine by Pseudomonas sp and Achromobacter sp isolated from Brazilian agricultural soil 10.1016/j.ibiod.2018.03.011

Anti-cancer activity of a new dihydropyridine derivative, VdiE-2N, in head and neck squamous cell carcinoma 10.1016/j.ejphar.2017.12.009

Chemical profiling of two congeneric sea mat corals along the Brazilian coast: adaptive and functional patterns 10.1039/c7cc08411k

Dereplication by HPLC-DAD-ESI-MS/MS and Screening for Biological Activities of Byrsonima Species (Malpighiaceae) 10.1002/pca.2734

Propagating annotations of molecular networks using in silico fragmentation 10.1371/journal.pcbi.1006089

Inhibition of Breast Cancer Cell Migration by Cyclotides Isolated from Pombalia calceolaria 10.1021/acs.jnatprod.7b00969

Cleavage of Peptides from Amphibian Skin Revealed by Combining Analysis of Gland Secretion and in Situ MALDI Imaging Mass Spectrometry 10.1021/acsomega.7b02029

Fragmentation pattern of amides by EI and HRESI: study of protonation sites using DFT-3LYP data 10.1039/C7RA00408G

Iontophoresis-stimulated silk fibroin films as a peptide delivery system for wound healing 10.1016/j.ejpb.2018.04.019

Ketalization of Ketones to 1,3-Dioxolanes and Concurring Self-Aldolization Catalyzed by an Amorphous, Hydrophilic SiO2-SO3H Catalyst under Microwave Irradiation 10.21577/0103-5053.20180039

Mass Spectrometry Analysis of Protonated Marine Natural Product Seriniquinone 10.21577/0103-5053.20180037

Revisiting empirical rules for the determination of the absolute configuration of cascarosides and other (ox-)anthrones 10.1002/chir.22803

The role of tannins as antiulcer agents: a fluorescence-imaging based study 10.1016/j.bjp.2018.03.011

Aflatoxins produced by Aspergillus nomius ASR3, a pathogen isolated from the leaf-cutter ant Atta sexdens rubropilosa 10.1016/j.bjp.2017.05.001

Alternaria toxins in South African sunflower seeds: cooperative study 10.1007/s12550-017-0290-1

Biological activities and phytochemical profile of Passiflora mucronata from the Brazilian restinga 10.1016/j.bjp.2017.07.005

Copaiba Oil and Its Constituent Copalic Acid as Chemotherapeutic Agents against Dermatophytes 10.21577/0103-5053.20160309

Development and validation of a quantification method for cucurbitacins E and I in rat plasma: Application to population pharmacokinetic studies 10.1016/j.jpba.2017.02.021

Inactivation of beta-Lapachone Cytotoxicity by Filamentous Fungi that Mimic the Human Blood Metabolism 10.1007/s13318-016-0337-2

Method Indicative of Stability for the Determination of Rifaximin and Its Degradation Products by Thin Chromatographic 10.2174/1573412912666160801103712

Spatial and Temporal Variations in Secondary Metabolites Content of the Brazilian Arnica Leaves (Lychnophora ericoides Mart., Asteraceae) 10.21577/0103-5053.20170092

Isolation and Identification of the Five Novel Flavonoids from Genipa americana Leaves 10.3390/molecules23102521

Parawixin2 Protects Hippocampal Cells in Experimental Temporal Lobe Epilepsy 10.3390/toxins10120486

New Perspectives on Chlorogenic Acid Accumulation in Harvested Leaf Tissue: Impact on Traditional Medicine Preparations 10.1021/acsomega.8b02409

In vitro anti-Trypanosoma cruzi activity of ternary copper(II) complexes and in vivo evaluation of the most promising complex 10.1016/j.biopha.2018.10.057

A comparative venomic fingerprinting approach reveals that galling and non-galling fig wasp species have different venom profiles 10.1371/journal.pone.0207051

A Cyclotide Isolated from Noisettia orchidiflora (Violaceae) 10.1055/a-0632-2204

Crystal structure of two new polymeric copper(II) complexes active against Trypanosoma cruzi 10.1016/j.jscs.2018.01.002

Leishmanicidal Effects of Piperlongumine (Piplartine) and Its Putative Metabolites 10.1055/a-0614-2680

Metabolomic Fingerprinting of Salinispora From Atlantic Oceanic Islands 10.3389/fmicb.2018.03021

MOBILIZING AXES IN CHEMISTRY: A SHORT LOOK 15 YEARS LATER 10.21577/0100-4042.20170296

Paenibacillus polymyxa Associated with the Stingless Bee Melipona scutellaris Produces Antimicrobial Compounds against Entomopathogens 10.1007/s10886-018-1028-z

Phytochemical and chemotaxonomy investigation of polar crude extract from Eremanthus incanus (Asteraceae, Vernonieae) 10.1016/j.bse.2018.10.009

Spondias tuberosa inner bark extract exert antidiabetic effects in streptozotocin-induced diabetic rats 10.1016/j.jep.2018.08.038

Characterization of Casearin X Metabolism by Rat and Human Liver Microsomes 10.1055/a-0765-9523

Chemical analysis of Brasilimeria Stach, 1949 (Hexapoda, Collembola, Neanuridae) hemolymphatic secretion, and description of a new species 10.1371/journal.pone.0212451

Exploring integument transcriptomes, cuticle ultrastructure, and cuticular hydrocarbons profiles in eusocial and solitary bee species displaying heterochronic adult cuticle maturation 10.1371/journal.pone.0213796

How Many More Brumadinhos and Marianas Will We be Faced with Yet? 10.21577/0103-5053.20190034

Intra-clade metabolomic profiling of MAR4 Streptomyces from the Macaronesia Atlantic region reveals a source of anti-biofilm metabolites 10.1111/1462-2920.14529

Symbiotic skin bacteria as a source for sex-specific scents in frogs 10.1073/pnas.1806834116

Integrating Molecular Network and Culture Media Variation to Explore the Production of Bioactive Metabolites by Vibrio diabolicus A1SM3 10.3390/md17040196

Alternative biodegradation pathway of the herbicide diuron 10.1016/j.ibiod.2019.06.004

Mass Spectral Similarity Networking and Gas-Phase Fragmentation Reactions in the Structural Analysis of Flavonoid Glycoconjugates 10.1021/acs.analchem.8b05479

In vitro inhibition of human CYP2D6 by the chiral pesticide fipronil and its metabolite fipronil sulfone: Prediction of pesticide-drug interactions 10.1016/j.toxlet.2019.07.005

Characterisation of the in vivo interactions between detomidine and methadone in horses: Pharmacokinetic and pharmacodynamic modelling 10.1111/evj.13031

Myclobutanil enantioselective risk assessment in humans through in vitro CYP450 reactions: Metabolism and inhibition studies 10.1016/j.fct.2019.04.009

Acid diterpenes from Copaiba oleoresin (Copaifera langsdorffii): Chemical and plasma stability and intestinal permeability using Caco-2 cells 10.1016/j.jep.2019.02.017

DMH-CBD, a cannabidiol analog with reduced cytotoxicity, inhibits TNF production by targeting NF-kB activity dependent on A2A receptor 10.1016/j.taap.2019.02.011

Evaluation of anti-HSV-1 activity and toxicity of hydroethanolic extract of Tanacetum parthenium (L.) Sch.Bip. (Asteraceae) 10.1016/j.phymed.2018.06.040

Natural Products Diversity in Plant-Insect Interaction between Tithonia diversifolia (Asteraceae) and Chlosyne lacinia (Nymphalidae) 10.3390/molecules24173118

Chemical Diversity in a Stingless Bee–Plant Symbiosis 10.1021/acsomega.9b02096

Pharmacokinetic disposition of erythraline in rats after intravenous administration 10.1016/j.bjp.2019.07.002

Characterization of aporphine alkaloids by electrospray ionization tandem mass spectrometry and density functional theory calculations 10.1002/rcm.8533

Correction to Mass Spectral Similarity Networking and Gas-Phase Fragmentation Reactions in the Structural Analysis of Flavonoid Glycoconjugates 10.1021/acs.analchem.9b04825

Characterization of 3‐aminospirostane alkaloids from roots of Solanum paniculatum L. with hepatoprotective activity 10.1002/rcm.8705

Marine Bacteria from Rocas Atoll as a Rich Source of Pharmacologically Active Compounds 10.3390/md17120671

Metabolomics to Characterize Adaptive and Signaling Responses in Legume Crops under Abiotic Stresses 10.1021/acsomega.9b03668

Rhodnius spp. are differentiated based on the peptide/protein profile by matrix-assisted laser desorption/ionization mass spectrometry and chemometric tools 10.1007/s00216-019-02376-y

Red pepper peptide coatings control Staphylococcus epidermidis adhesion and biofilm formation 10.1016/j.ijpharm.2019.118872

Engineering of galectin-3 for glycan-binding optical imaging 10.1016/j.bbrc.2019.10.161

Dextrorotatory Chromomycins from the Marine Streptomyces sp. Associated to Palythoa caribaeorum 10.21577/0103-5053.20190144

METABOLÔMICA DE PLANTAS: MÉTODOS E DESAFIOS 10.21577/0100-4042.20170499

Involvement of Isoorientin in the Antidepressant Bioactivity of a Flavonoid-Rich Extract from Passiflora edulis f. flavicarpa Leaves 10.1007/s43450-020-00003-x

In Vivo Antidepressant Effect of Passiflora edulis f. flavicarpa into Cationic Nanoparticles: Improving Bioactivity and Safety 10.3390/pharmaceutics12040383

Govaniadine Evaluation of Cytotoxicity and Permeability in Cell Culture 10.1007/s43450-020-00066-w

Fragmentation study of clerodane diterpenes from Casearia species by tandem mass spectrometry (quadrupole time‐of‐flight and ion trap) 10.1002/rcm.8781

The Brazilian Chemical Society – Special issue 10.1002/rcm.8872

Sequesterpene Lactones Isolated from a Brazilian Cerrado Plant (Eremanthus spp.) as Anti-Proliferative Compounds, Characterized by Functional and Proteomic Analysis, Are Candidates for New Therapeutics in Glioblastoma 10.3390/ijms21134713

Multiple origins of green coloration in frogs mediated by a novel biliverdin-binding serpin 10.1073/pnas.2006771117

Plant Natural Products for the Control of Aedes aegypti: The Main Vector of Important Arboviruses 10.3390/molecules25153484

Biomimetic Metabolism of Kaurenoic Acid Validated by Microsomal Reactions 10.1007/s43450-020-00084-8

Insecticidal and inhibitory effects of Meliaceae and Asteraceae extracts to silverleaf whitefly 10.1590/s0102-053620200307

Anticancer Potential of Compounds from the Brazilian Blue Amazon 10.1055/a-1257-8402

Time-Scale Shifting of Volatile Semiochemical Levels in Wild Type Lychnophora ericoides (Brazilian arnica) and Pollinator Records 10.1055/a-1320-4556

The Alkaloid-Enriched Fraction of Pachysandra terminalis (Buxaceae) Shows Prominent Activity against Trypanosoma brucei rhodesiense 10.3390/molecules26030591

A leukotriene-dependent spleen-liver axis drives TNF production in systemic inflammation 10.1126/scisignal.abb0969

Distribution of flavonoids and other phenolics in Mikania species (Compositae) of Brazil 10.1016/j.bse.2021.104273

Enantioselective inhibition of human CYP2C19 by the chiral pesticide ethofumesate: Prediction of pesticide-drug interactions in humans. 10.1016/j.cbi.2021.109552

Eco-Friendly Pharmaceutical Analysis of Rifaximin in Tablets by HPLC-MS and Microbiological Turbidimetry. 10.1093/chromsci/bmab044

Licarin A as a Novel Drug for Inflammatory Eye Diseases. 10.1089/jop.2020.0129

Meningeal dendritic cells-astrocytes interactions elevate the kynurenine metabolic pathway to sustain neuropathic pain 10.1101/2021.01.25.428142

Metabolomic study of marine Streptomyces sp.: Secondary metabolites and the production of potential anticancer compounds. 10.1371/journal.pone.0244385

Associating chitosan and microemulsion as a topical vehicle for the administration of herbal medicines. 10.1016/j.carbpol.2020.117482

Risk assessment of the chiral pesticide fenamiphos in a human model: Cytochrome P450 phenotyping and inhibition studies. 10.1016/j.fct.2020.111826

Molecular basis of carrageenan-induced cytokines production in macrophages. 10.1186/s12964-020-00621-x

Characteristic product ions of acetylene carotenoids by electrospray and nanospray ionization tandem mass spectrometry. 10.1002/rcm.8811

Reference data based insights expand understanding of human metabolomes 10.1101/2020.07.08.194159

Targeting the Oncogenic TBX2 Transcription Factor With Chromomycins. 10.3389/fchem.2020.00110

Prediction of seriniquinone-drug interactions by in vitro inhibition of human cytochrome P450 enzymes. 10.1016/j.tiv.2020.104820

Yangambin and Epi-yangambin Isomers: New Purification Method from Ocotea fasciculata and First Cytotoxic Aspects Focusing on In Vivo Safety. 10.1055/a-1118-3828

Feeding behavior of Brevicoryne brassicae in resistant and susceptible collard greens genotypes: interactions among morphological and chemical factors 10.1111/eea.12897

Mass spectrometry-based metabolomics approach in the isolation of bioactive natural products. 10.1038/s41598-020-58046-y

Identification of flavonoids in Hymenaea martiana Hayne (Fabaceae) by HPLC-DAD-MSⁿ analysis. 10.1080/14786419.2019.1672062

Antifungal compounds from Streptomyces associated with attine ants also inhibit Leishmania donovani. 10.1371/journal.pntd.0007643

Determination of phenolic compounds, in vitro antioxidant activity and characterization of secondary metabolites in different parts of Passiflora cincinnata by HPLC-DAD-MS/MS analysis. 10.1080/14786419.2018.1548445

Exploring integument transcriptomes, cuticle ultrastructure, and cuticular hydrocarbons profiles in eusocial and solitary bee species displaying heterochronic adult cuticle maturation 10.1101/437962

Cytotoxicity of Structurally Diverse Anthranoids and Correlation with Mechanism of Action and Side Effects. 10.18433/jpps30077

Trichomonicidal and parasite membrane damaging activity of bidesmosic saponins from Manilkara rufula. 10.1371/journal.pone.0188531

Dereplication of Natural Products Using GC-TOF Mass Spectrometry: Improved Metabolite Identification by Spectral Deconvolution Ratio Analysis. 10.3389/fmolb.2016.00059

Antimicrobial activity of Aspilia latissima (Asteraceae). 10.1590/s1517-838246420131281

Photostability evaluation of five UV-filters, trans-resveratrol and beta-carotene in sunscreens. 10.1016/j.ejps.2015.07.004

Low expression of CD39 on regulatory T cells as a biomarker for resistance to methotrexate therapy in rheumatoid arthritis. 10.1073/pnas.1424792112

Post-column sodiation to enhance the detection of polyacetylene glycosides in LC-DAD-MS analyses: an example from Bidens gardneri (Asteraceae). 10.1016/j.talanta.2014.12.024

Development of a method to quantify clindamycin in vitreous humor of rabbits' eyes by UPLC-MS/MS: application to a comparative pharmacokinetic study and in vivo ocular biocompatibility evaluation. 10.1016/j.jpba.2014.08.023

Polyphenol-enriched cocoa protects the diabetic retina from glial reaction through the sirtuin pathway. 10.1016/j.jnutbio.2014.09.003

Preparation and in vitro evaluation of α and β-amyrins loaded nanoemulsions. 10.2174/1389201015666140317121647

In vitro metabolism of grandisin, a lignan with anti-chagasic activity. 10.1055/s-0032-1327876

Biomimetic in vitro oxidation of lapachol: a model to predict and analyse the in vivo phase I metabolism of bioactive compounds. 10.1016/j.ejmech.2012.06.042

Concentration of Inorganic Elements Content in Benthic Seaweeds of Fernando de Noronha Archipelago by Synchrotron Radiation Total Reflection X-Ray Fluorescence Analysis (SRTXRF). 10.1155/2012/407274

Pyridine alkaloids from Senna multijuga as acetylcholinesterase inhibitors. 10.1021/np200814j

The potential of secondary metabolites from plants as drugs or leads against protozoan neglected diseases - part I. 10.2174/092986712800229023

Biomimetic oxidation of piperine and piplartine catalyzed by iron(III) and manganese(III) porphyrins. 10.1248/bpb.33.912

Star fruit: simultaneous neurotoxic and nephrotoxic effects in people with previously normal renal function. 10.1093/ndtplus/sfp108

Cuticular hydrocarbons in the stingless bee Schwarziana quadripunctata (Hymenoptera, Apidae, Meliponini): differences between colonies, castes and age. 10.4238/vol8-2kerr012

Identification of biologically active triterpenes and sterols present in hexane extracts from Miconia species using high-resolution gas chromatography. 10.1002/bmc.609

Production of an antiproliferative furanoheliangolide by Lychnophora ericoides cell culture. 10.1248/cpb.52.1433

In vitro trypanocidal activity of triterpenes from miconia species. 10.1055/s-2003-39719

Cucurbitane Triterpene Glycosides from the Roots of Wilbrandia hibiscoides 10.1007/s43450-021-00172-3

In vitro enantioselective inhibition of the main human CYP450 enzymes involved in drug metabolism by the chiral pesticide tebuconazole 10.1016/j.toxlet.2021.08.006

Louis-Felix NOTHIAS

NOTHIAS Louis-Felix

ORCID: 0000-0001-6711-6719

https://dorresteinlab.ucsd.edu/

Jatrophane diterpenes as inhibitors of chikungunya virus replication: structure-activity relationship and discovery of a potent lead. 10.1021/np500271u

Antiviral Activity of Diterpene Esters on Chikungunya Virus and HIV Replication 10.1021/acs.jnatprod.5b00073

LC-MS2-Based dereplication of Euphorbia extracts with anti-Chikungunya virus activity 10.1016/j.fitote.2015.06.021

Bioactivity-Based Molecular Networking for the Discovery of Drug Leads in Natural Product Bioassay-Guided Fractionation 10.1021/acs.jnatprod.7b00737

Propagating annotations of molecular networks using in silico fragmentation 10.1371/journal.pcbi.1006089

Did a plant-herbivore arms race drive chemical diversity in Euphorbia? 10.1101/323014

Niche partitioning of a pathogenic microbiome driven by chemical gradients 10.1126/sciadv.aau1908

Viscosin-like lipopeptides from frog skin bacteria inhibit Aspergillus fumigatus and Batrachochytrium dendrobatidis detected by imaging mass spectrometry and molecular networking 10.1038/s41598-019-39583-7

MolNetEnhancer: enhanced molecular networks by integrating metabolome mining and annotation tools 10.1101/654459

MolNetEnhancer: Enhanced Molecular Networks by Integrating Metabolome Mining and Annotation Tools 10.3390/metabo9070144

Feature-based Molecular Networking in the GNPS Analysis Environment 10.1101/812404

ZODIAC: database-independent molecular formula annotation using Gibbs sampling reveals unknown small molecules 10.1101/842740

Classes for the masses: Systematic classification of unknowns using fragmentation spectra 10.1101/2020.04.17.046672

Ion Identity Molecular Networking in the GNPS Environment 10.1101/2020.05.11.088948

Database-independent molecular formula annotation using Gibbs sampling through ZODIAC 10.1038/s42256-020-00234-6

Publisher Correction: Database-independent molecular formula annotation using Gibbs sampling through ZODIAC 10.1038/s42256-020-00259-x

Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data 10.1038/s41587-020-0700-3

Studying Charge Migration Fragmentation of Sodiated Precursor Ions in Collision-Induced Dissociation at the Library Scale 10.1021/jasms.0c00240

The ant fungus garden acts as an external digestive system 10.1101/2020.11.18.389361

Systematic classification of unknown metabolites using high-resolution fragmentation mass spectra 10.1038/s41587-020-0740-8

Reply to: Examining microbe–metabolite correlations by linear methods 10.1038/s41592-020-01007-0

Chemical Gradients of Plant Substrates in an Atta texana Fungus Garden 10.1128/mSystems.00601-21

Mauricio Caraballo

Caraballo Mauricio / Mauricio Caraballo / Andres M Caraballo-Rodriguez

ORCID: 0000-0001-5499-2728

Amphotericin B as an inducer of griseofulvin-containing guttate in the endophytic fungus Xylaria cubensis FLe9 10.1007/s00049-017-0243-3

Molecular inter-kingdom interactions of endophytes isolated from Lychnophora ericoides 10.1038/s41598-017-05532-5

Expanding the Chemical Repertoire of the Endophyte Streptomyces albospinus RLe7 Reveals Amphotericin B as an Inducer of a Fungal Phenotype 10.1021/acs.jnatprod.6b00870

Endophytic Actinobacteria from the Brazilian Medicinal PlantLychnophora ericoidesMart. and the Biological Potential of Their Secondary Metabolites 10.1002/cbdv.201500225

Protocol for Community‐created Public MS/MS Reference Spectra Within the Global Natural Products Social Molecular Networking Infrastructure 10.1002/rcm.8725

Mass spectrometry searches using MASST 10.1038/s41587-019-0375-9

Cryptic Species Account for the Seemingly Idiosyncratic Secondary Metabolism of Sarcophyton glaucum Specimens Collected in Palau 10.1021/acs.jnatprod.9b01128

Untargeted mass spectrometry-based metabolomics approach unveils molecular changes in raw and processed foods and beverages 10.1016/j.foodchem.2019.125290

Reproducible, interactive, scalable and extensible microbiome data science using QIIME 2 10.1038/s41587-019-0209-9

MolNetEnhancer: Enhanced Molecular Networks by Integrating Metabolome Mining and Annotation Tools 10.3390/metabo9070144

The extracellular matrix protects Bacillus subtilis colonies from Pseudomonas invasion and modulates plant co-colonization 10.1038/s41467-019-09944-x

Propagating annotations of molecular networks using in silico fragmentation 10.1371/journal.pcbi.1006089

Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking 10.1038/nbt.3597

Wildlife-microbiome interactions and disease: exploring opportunities for disease mitigation across ecological scales 10.1016/j.ddmod.2019.08.012

Chemical signaling involved in plant–microbe interactions 10.1039/c7cs00343a

A Convolutional Neural Network-Based Approach for the Rapid Characterization of Molecularly Diverse Natural Products 10.1021/jacs.9b13786

Jonathan Klassen

Klassen Jonathan / Jonathan Klassen / Jonathan L Klassen

ORCID: 0000-0003-1745-8838

www.jonathanklassenlab.com

Characterization of Hymenobacter isolates from Victoria Upper Glacier, Antarctica reveals five new species and substantial non-vertical evolution within this genus 10.1007/s00792-010-0336-1

Genome Sequence of Streptomyces griseus Strain XylebKG-1, an Ambrosia Beetle-Associated Actinomycete 10.1128/JB.00330-11

Phylogenetic and Evolutionary Patterns in Microbial Carotenoid Biosynthesis Are Revealed by Comparative Genomics 10.1371/journal.pone.0011257

2′-Methyl and 1′-xylosyl derivatives of 2′-hydroxyflexixanthin are major carotenoids of Hymenobacter species 10.1016/j.tetlet.2009.03.117

Bacterial diversity associated with ornithogenic soil of the Ross Sea region, Antarctica 10.1139/W08-126

Pathway Evolution by Horizontal Transfer and Positive Selection Is Accommodated by Relaxed Negative Selection upon Upstream Pathway Genes in Purple Bacterial Carotenoid Biosynthesis 10.1128/JB.01060-09

Differences in carotenoid composition among Hymenobacter and related strains support a tree-like model of carotenoid evolution 10.1128/AEM.02306-07

Biofilm growth in human skeletal material from ancient Mesopotamia 10.1016/j.jas.2012.06.022

ORFcor: Identifying and Accommodating ORF Prediction Inconsistencies for Phylogenetic Analysis 10.1371/journal.pone.0058387

Gene fragmentation in bacterial draft genomes: extent, consequences and mitigation 10.1186/1471-2164-13-14

Microbial Strain Prioritization Using Metabolomics Tools for the Discovery of Natural Products 10.1021/ac202623g

Draft Genome Sequence of Streptomyces sp Strain Wigar10, Isolated from a Surface-Sterilized Garlic Bulb 10.1128/JB.06257-11

Microtermolides A and B from Termite-Associated Streptomyces sp. and Structural Revision of Vinylamycin 10.1021/ol301043p

Metagenomics of Hydrocarbon Resource Environments Indicates Aerobic Taxa and Genes to be Unexpectedly Common 10.1021/es4020184

Microbial secondary metabolites and their impacts on insect symbioses 10.1016/j.cois.2014.08.004

Microbial communities involved in methane production from hydrocarbons in oil sands tailings 10.1021/es302202c

Detecting biogeochemical activity in basal ice using fluorescence spectroscopy 10.3189/172756411795931967

A structural and functional analysis of α-glucan recognition by family 25 and 26 carbohydrate-binding modules reveals a conserved mode of starch recognition 10.1074/jbc.M509958200

Comparison of ileum microflora of pigs fed corn-, wheat-, or barley-based diets by chaperonin-60 sequencing and quantitative PCR 10.1128/AEM.71.2.867-875.2005

Xenorhabdus bovienii Strain Diversity Impacts Coevolution and Symbiotic Maintenance with Steinernema spp. Nematode Hosts 10.1128/mBio.00076-15

Draft Genome Sequences of Six Pseudoalteromonas Strains, P1-7a, P1-9, P1-13-1a, P1-16-1b, P1-25, and P1-26, Which Induce Larval Settlement and Metamorphosis in Hydractinia echinata 10.1128/genomeA.01477-15

Genome Sequences of Three Pseudoalteromonas Strains (P1-8, P1-11, and P1-30), Isolated from the Marine Hydroid Hydractinia echinata 10.1128/genomeA.01380-15

Comparison of Xenorhabdus bovienii bacterial strain genomes reveals diversity in symbiotic functions 10.1186/s12864-015-2000-8

Draft Genome Sequence of Shewanella sp. Strain P1-14-1, a Bacterial Inducer of Settlement and Morphogenesis in Larvae of the Marine Hydroid Hydractinia echinata 10.1128/genomeA.00003-16

Draft Genome Sequence of Streptomyces sp. Strain PTY087I2, Isolated from Styela canopus , a Panamanian Tunicate 10.1128/genomeA.00856-16

Draft Genome Sequence of Streptomyces sp. AVP053U2 Isolated from Styela clava , a Tunicate Collected in Long Island Sound 10.1128/genomeA.00874-16

Macrotermycins A–D, Glycosylated Macrolactams from a Termite-Associated Amycolatopsis sp. M39 10.1021/acs.orglett.6b03831

Linear Peptides Are the Major Products of a Biosynthetic Pathway That Encodes for Cyclic Depsipeptides 10.1021/acs.orglett.7b00545

Isolation, Biosynthesis and Chemical Modifications of Rubterolones A-F: Rare Tropolone Alkaloids from Actinomadura sp. 5-2. 10.1002/chem.201701005

Propagating annotations of molecular networks using in silico fragmentation. 10.1371/journal.pcbi.1006089

Defining microbiome function 10.1038/s41564-018-0189-4

Getting the Hologenome Concept Right: an Eco-Evolutionary Framework for Hosts and Their Microbiomes 10.1128/mSystems.00028-16

High-Quality Draft Genome Sequences of Eight Bacteria Isolated from Fungus Gardens Grown by Trachymyrmex septentrionalis Ants https://doi.org/10.1128/MRA.00871-18

Evaluation of strategies for the assembly of diverse bacterial genomes using MinION long-read sequencing 10.1186/s12864-018-5381-7

Evaluation of DESS as a storage medium for microbial community analysis 10.7717/peerj.6414

The antimicrobial potential of Streptomyces from insect microbiomes 10.1038/s41467-019-08438-0

Biogeography and Microscale Diversity Shape the Biosynthetic Potential of Fungus-growing Ant-associated Pseudonocardia 10.1101/545640

Keeping it fresh 10.7554/eLife.48268

MASST: A Web-based Basic Mass Spectrometry Search Tool for Molecules to Search Public Data 10.1101/591016

Efomycins K and L From a Termite-Associated Streptomyces sp. M56 and Their Putative Biosynthetic Origin 10.3389/fmicb.2019.01739

Ecology helps bound causal explanations in microbiology 10.1007/s10539-019-9728-5

Draft Genome Sequence of Spiroplasma platyhelix ATCC 51748, Isolated from a Dragonfly 10.1128/MRA.00422-20

Antimicrobial Peptides and Copper(II) Ions: Novel Therapeutic Opportunities 10.1021/acs.chemrev.0c00921

North American Fireflies Host Low Bacterial Diversity 10.1007/s00248-021-01718-7

Editorial overview: Hidden players: microbes reshape the insect niche. 10.1016/j.cois.2020.05.008

Broadening Participation in Scientific Conferences during the Era of Social Distancing. 10.1016/j.tim.2020.08.004

Cycloheximide-Producing Streptomyces Associated With Xyleborinus saxesenii and Xyleborus affinis Fungus-Farming Ambrosia Beetles. 10.3389/fmicb.2020.562140

Pseudonocardia Symbionts of Fungus-Growing Ants and the Evolution of Defensive Secondary Metabolism. 10.3389/fmicb.2020.621041

The ant fungus garden acts as an external digestive system 10.1101/2020.11.18.389361