Accelerated Dereplication of Natural Products, Supported by Reference Libraries
CHIMIA, 2007 Natural products are an indispensable source for drug discovery. The major challenge for exploiting this evolutionary optimized pool of potential lead structures is the fast and reliable recognition of known compounds, i. e. dereplication.
Jens Bitzer +6 more
doaj +5 more sources
Dereplication of Bioactive Spirostane Saponins from Agave macroacantha [PDF]
Journal of Natural Products, 2021 A dereplication strategy using UPLC-QTOF/MSE, the HMAI method, and NMR spectroscopy led to the identification of five main steroidal saponins (1-5), including three previously unknown compounds named macroacanthosides A-C (3-5), in a bioactive fraction of Agave macroacantha.
Alexandra G. Durán +3 more
openalex +4 more sources
Dereplication and de novo sequencing of nonribosomal peptides [PDF]
Nature Methods, 2009 Nonribosomal peptides (NRPs) are of great pharmacological importance, but there is currently no technology for high-throughput NRP 'dereplication' and sequencing. We used multistage mass spectrometry followed by spectral alignment algorithms for sequencing of cyclic NRPs. We also developed an algorithm for comparative NRP dereplication that establishes
Julio Ng +8 more
openalex +4 more sources
ToRQuEMaDA: tool for retrieving queried Eubacteria, metadata and dereplicating assemblies [PDF]
PeerJ, 2021 TQMD is a tool for high-performance computing clusters which downloads, stores and produces lists of dereplicated prokaryotic genomes. It has been developed to counter the ever-growing number of prokaryotic genomes and their uneven taxonomic distribution.
Raphaël R. Léonard +5 more
doaj +5 more sources
Natural products dereplication by diffusion ordered NMR spectroscopy (DOSY)
Chemical Science, 2021 We report accurate DOSY NMR based molecular weight and diffusion coefficient prediction tools. These tools can be used to dereplicate known natural products from databases using structurally rich NMR data as a surrogate for mass spectrometric data.
Guy Kleks +3 more
openalex +5 more sources
A Common Platform for Antibiotic Dereplication and Adjuvant Discovery [PDF]
Cell Chemical Biology, 2016 Solving the antibiotic resistance crisis requires the discovery of new antimicrobial drugs and the preservation of existing ones. The discovery of inhibitors of antibiotic resistance, antibiotic adjuvants, is a proven example of the latter. A major difficulty in identifying new antibiotics is the frequent rediscovery of known compounds, necessitating ...
Georgina Cox +6 more
openalex +3 more sources
Taxonomy-Focused Natural Product Databases for Carbon-13 NMR-Based Dereplication
Analytica, 2021 The recent revival of the study of organic natural products as renewable sources of medicinal drugs, cosmetics, dyes, and materials motivated the creation of general purpose structural databases.
Jean-Marc Nuzillard
doaj +3 more sources
Cytotoxicity, Fractionation and Dereplication of Extracts of the Dinoflagellate Vulcanodinium rugosum, a Producer of Pinnatoxin G [PDF]
Marine Drugs, 2013 Pinnatoxin G (PnTX-G) is a marine toxin belonging to the class of cyclic imines and produced by the dinoflagellate Vulcanodinium rugosum. In spite of its strong toxicity to mice, leading to the classification of pinnatoxins into the class of “fast-acting
Philipp Hess +11 more
doaj +2 more sources
Bioactivities and Extract Dereplication of Actinomycetales Isolated From Marine Sponges [PDF]
Frontiers in Microbiology, 2019 In the beginning of the twenty-first century, humanity faces great challenges regarding diseases and health-related quality of life. A drastic rise in bacterial antibiotic resistance, in the number of cancer patients, in the obesity epidemics and in chronic diseases due to life expectation extension are some of these challenges.
José Diogo Neves dos Santos +12 more
openalex +6 more sources
Bio-Activity and Dereplication-Based Discovery of Ophiobolins and Other Fungal Secondary Metabolites Targeting Leukemia Cells [PDF]
Molecules, 2013 The purpose of this study was to identify and characterize fungal natural products (NPs) with in vitro bioactivity towards leukemia cells. We based our screening on a combined analytical and bio-guided approach of LC-DAD-HRMS dereplication, explorative ...
Tanja Thorskov Bladt +7 more
doaj +2 more sources