Multiplexed screening of thousands of natural products for protein-ligand binding in native mass spectrometry

01 October 2021, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The structural diversity of natural products offers unique opportunities for drug discovery, but challenges associated with their isolation and screening can hinder the identification of drug-like molecules from complex natural product extracts. Here we introduce a mass spectrometry-based approach that integrates untargeted metabolomics with multistage, high-resolution native mass spectrometry to rapidly identify natural products that bind to therapeutically relevant protein targets. By directly screening crude natural product extracts containing thousands of drug-like small molecules using a single, rapid measurement, novel natural product ligands of human drug targets could be identified without fractionation. This method should significantly increase the efficiency of target-based natural product drug discovery workflows.

Keywords

mass spectrometry
Natural products

Supplementary materials

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Title
Multiplexed screening of thousands of natural products for protein-ligand binding in native mass spectrometry
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