<br/>For over 30 years, 51% of approved drugs were based on natural products. However, the drug discovery process from natural sources has always been plagued with low productivity and yields. This has led to a shift away from natural products research in major pharmaceutical companies in favor of combinatorial chemistry or high-throughput screening. Nonetheless, secondary metabolites from nature continue to occupy a unique chemical space with its highly complex structures and possess a plethora of biological activities useful as drug leads or chemical probes. In order to mine for these yet-to-be-discovered chemical entities from nature efficiently, the idea of dereplication, which is the process of quickly identifying known chemotypes, was first introduced in 1978. Dereplication paved the way for innovative means, such as hyphenated detection methods (LC-MS, GC-MS, LC-NMR-MS), bioassay guided isolation, and molecular networking, to quickly identify compounds. The foundation of these methods relies on the detection of key physical characteristics of each molecule such as its exact mass, UV absorbance, IR, and optical rotation. Spin coupling network, which is a subset of nuclei related to one another by direct or indirect spin-spin coupling within a molecule, is another plausible identifier of compounds. Each molecule consists of a unique set of spin coupling networks that can be discerned by selective one-dimensional Total Correlation Spectroscopy (S1DT). The exclusivity of spin coupling networks to a single molecule acts as fingerprints to quickly dereplicate known compounds and elucidate structures of possible new compounds, in crude natural product extracts. Moreover, S1DT is sensitive enough to detect microgram quantities of compounds in mixtures, archetypal of minor constituents in natural products mixtures. This work will explore the conceptualization of this TOCSY-based dereplication method.

Dereplication of secondary metabolites from <i>Penicillium aurantiacobrunneum</i> using selective 1D TOCSY

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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Dereplication of secondary metabolites from Penicillium aurantiacobrunneum using selective 1D TOCSY