Database for Rapid Dereplication of Known Natural Products Using Data from MS and Fast NMR Experiments

dc.creatorZani, Carlos Leomar
dc.creatorCarroll, Anthony R.
dc.date2018-04-25T16:16:15Z
dc.date2018-04-25T16:16:15Z
dc.date2017
dc.date.accessioned2023-09-26T22:29:28Z
dc.date.available2023-09-26T22:29:28Z
dc.identifierZANI, Carlos Leomar; CARROLL, Anthony R. Database for Rapid Dereplication of Known Natural Products Using Data from MS and Fast NMR Experiments. J Nat Prod, v. 80, n. 6, p. 1758-1766, 2017.
dc.identifier0163-3864
dc.identifierhttps://www.arca.fiocruz.br/handle/icict/26099
dc.identifier10.1021/acs.jnatprod.6b01093
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/8879906
dc.descriptionThe discovery of novel and/or new bioactive natural products from biota sources is often confounded by the reisolation of known natural products. Dereplication strategies that involve the analysis of NMR and MS spectroscopic data to infer structural features present in purified natural products in combination with database searches of these substructures provide an efficient method to rapidly identify known natural products. Unfortunately this strategy has been hampered by the lack of publically available and comprehensive natural product databases and open source cheminformatics tools. A new platform, DEREP-NP, has been developed to help solve this problem. DEREP-NP uses the open source cheminformatics program DataWarrior to generate a database containing counts of 65 structural fragments present in 229 358 natural product structures derived from plants, animals, and microorganisms, published before 2013 and freely available in the nonproprietary Universal Natural Products Database (UNPD). By counting the number of times one or more of these structural features occurs in an unknown compound, as deduced from the analysis of its NMR (1H, HSQC, and/or HMBC) and/or MS data, matching structures carrying the same numeric combination of searched structural features can be retrieved from the database. Confirmation that the matching structure is the same compound can then be verified through literature comparison of spectroscopic data. This methodology can be applied to both purified natural products and fractions containing a small number of individual compounds that are often generated as screening libraries. The utility of DEREP-NP has been verified through the analysis of spectra derived from compounds (and fractions containing two or three compounds) isolated from plant, marine invertebrate, and fungal sources. DEREP-NP is freely available at https://github.com/clzani/DEREP-NP and will help to streamline the natural product discovery process
dc.description2022-01-01
dc.formatapplication/pdf
dc.languageeng
dc.publisherAmerican Society of Pharmacognosy
dc.rightsrestricted access
dc.subjectanimais
dc.subjectprodutos biologicos
dc.subjectAnimals
dc.subjectBiological Products
dc.subjectDatabases, Factual
dc.subjectMolecular Structure
dc.subjectNuclear Magnetic Resonance
dc.subjectBiomolecular/methods
dc.titleDatabase for Rapid Dereplication of Known Natural Products Using Data from MS and Fast NMR Experiments
dc.typeArticle


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