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Re-Imagining Drug Discovery using Mass Spectrometry.

R Graham Cooks1, Yunfei Feng1, Kai-Hung Huang1

  • 1Department of Chemistry and Bindley Bioscience Center, Purdue University, West Lafayette, IN 47907 USA.

Israel Journal of Chemistry
|October 13, 2023
PubMed
Summary

Mass spectrometry (MS) coupled with desorption electrospray ionization (DESI) enables sequential drug discovery steps, including reaction screening, synthesis scale-up, and bioactivity testing. This automated, high-throughput approach integrates synthesis and analysis for efficient drug candidate identification.

Keywords:
Desorption electrospray ionizationautomationbioanalyticalhigh-throughput screeninglate-stage functionalizationtandem mass spectrometry

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Area of Science:

  • Analytical Chemistry
  • Organic Synthesis
  • Drug Discovery

Background:

  • Traditional drug discovery involves distinct, often lengthy, stages for reaction screening, synthesis scale-up, and bioactivity assessment.
  • Mass spectrometry (MS) is a powerful analytical tool but its integration into the full drug discovery workflow has been limited.

Purpose of the Study:

  • To demonstrate the sequential application of desorption electrospray ionization coupled with mass spectrometry (DESI-MS) for the entire drug discovery process.
  • To highlight the capabilities of DESI as both a synthetic tool and an analytical technique compatible with automation.

Main Methods:

  • Utilizing desorption electrospray ionization (DESI) for both small-scale synthesis and direct analysis of reaction products.
  • Implementing automated, high-throughput screening and analysis of drug candidates.
  • Leveraging DESI's compatibility with complex biological solutions for direct analysis.

Main Results:

  • DESI-MS successfully integrated reaction screening, synthesis scale-up, and bioactivity assessment in a sequential manner.
  • Automated DESI enabled high-throughput synthesis and analysis, accelerating the drug discovery pipeline.
  • Direct analysis of complex biological samples was achieved without capillary blockage.

Conclusions:

  • DESI-MS presents a unified, efficient platform for accelerating drug discovery from initial screening to candidate assessment.
  • The unique capabilities of DESI, including its compatibility with automation and biological samples, offer significant advantages for future drug development.
  • This integrated approach has the potential to streamline and expedite the identification of novel drug candidates.