Dereplication strategy and purification of plant's active secondary metabolites through bio-guided fractionation, LC-(HR)MS and data mining

Identifying bioactive secondary metabolites through bio-guided fractionation is a challenging and resource-intensive process that can take several years. Often, this involves identifying known compounds or those that ultimately prove to be Pan Assay INterference compoundS (PAINS). To overcome this hurdle, our approach is to use a strategy of dereplication that involves short bio-guided fractionation and LC-(HR)MS coupled with data mining (using databases and AI) to isolate only active and unknown compounds.

The dereplication strategy will first involve the recovery of bioactive fractions through Flash-Chromatography and LC-HMRS analysis, pre-processing of the data using tools or platforms such as MZmine 4, MetaboAnalyst 6.0, Galaxy, Workflow4Metabolomics, etc... The datasets will then be submitted to databases, such as GNPS, to match the spectra with those already known. SIRIUS will be used to predict the structure of unknown compounds, and their ADMETox properties will be predicted in sillico to ensure only bioactive compounds with favourable properties are isolated. Their structures will then be confirmed through NMR.