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Authors: Pierre-Marie AllardORCID , Jonathan BissonORCID , Antonio AzzolliniORCID , Guido F. PauliORCID , Geoffrey A Cordell, Jean-Luc WolfenderORCID
Journal: Current Opinion in Biotechnology (RoMEO status: Green)
Subjects: Pharmacognosy Computers Data Digital Nanopublications Mining Contextualization
Humans have co-evolved alongside numerous other organisms, some having a profound effect on health and nutrition. As the earliest pharmaceutical subject, pharmacognosy has evolved into a meta-discipline devoted to natural biomedical agents and their functional properties. While the acquisition of expanding data volumes is ongoing, contextualization is lagging. Thus, we assert that the establishment of an integrated and open databases ecosystem will nurture the discipline. After proposing an epistemological framework of knowledge acquisition in pharmacognosy, this study focuses on recent computational and analytical approaches.
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Authors: Pierre-Marie AllardORCID , Tiphaine PĂ©resse, Jonathan BissonORCID , Katia Gindro, Laurence Marcourt, Van Cuong Pham, Fanny Roussi, Marc Litaudon, Jean-Luc WolfenderORCID
Journal: Analytical Chemistry (RoMEO status: White)
Subjects: Pharmacognosy Phytochemistry MS Fragmentation Molecular Networking Virtual pharmacognosy
Dereplication represents a key step for rapidly identifying known secondary metabolites in complex biological matrices. In this context, liquid-chromatography coupled to high resolution mass spectrometry (LC-HRMS) is increasingly used and, via untargeted data-dependent MS/MS experiments, massive amounts of detailed information on the chemical composition of crude extracts can be generated. An efficient exploitation of such data sets requires automated data treatment and access to dedicated fragmentation databases. Various novel bioinformatics approaches such as molecular networking (MN) and in-silico fragmentation tools have emerged recently and provide new perspective for early metabolite identification in natural products (NPs) research.
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Categories: publications