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Reinforcing the supply chain of umifenovir and other antiviral drugs with retrosynthetic software

Author

Listed:
  • Yingfu Lin

    (University of Michigan)

  • Zirong Zhang

    (University of Michigan)

  • Babak Mahjour

    (University of Michigan)

  • Di Wang

    (University of Michigan)

  • Rui Zhang

    (University of Michigan)

  • Eunjae Shim

    (University of Michigan)

  • Andrew McGrath

    (University of Michigan)

  • Yuning Shen

    (University of Michigan)

  • Nadia Brugger

    (MilliporeSigma)

  • Rachel Turnbull

    (MilliporeSigma)

  • Sarah Trice

    (MilliporeSigma
    Entos, Inc.)

  • Shashi Jasty

    (MilliporeSigma)

  • Tim Cernak

    (University of Michigan
    University of Michigan)

Abstract

The global disruption caused by the 2020 coronavirus pandemic stressed the supply chain of many products, including pharmaceuticals. Multiple drug repurposing studies for COVID-19 are now underway. If a winning therapeutic emerges, it is unlikely that the existing inventory of the medicine, or even the chemical raw materials needed to synthesize it, will be available in the quantities required. Here, we utilize retrosynthetic software to arrive at alternate chemical supply chains for the antiviral drug umifenovir, as well as eleven other antiviral and anti-inflammatory drugs. We have experimentally validated four routes to umifenovir and one route to bromhexine. In one route to umifenovir the software invokes conversion of six C–H bonds into C–C bonds or functional groups. The strategy we apply of excluding known starting materials from search results can be used to identify distinct starting materials, for instance to relieve stress on existing supply chains.

Suggested Citation

  • Yingfu Lin & Zirong Zhang & Babak Mahjour & Di Wang & Rui Zhang & Eunjae Shim & Andrew McGrath & Yuning Shen & Nadia Brugger & Rachel Turnbull & Sarah Trice & Shashi Jasty & Tim Cernak, 2021. "Reinforcing the supply chain of umifenovir and other antiviral drugs with retrosynthetic software," Nature Communications, Nature, vol. 12(1), pages 1-8, December.
    • Handle: RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-021-27547-3
    DOI: 10.1038/s41467-021-27547-3
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    References listed on IDEAS

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    1. Heidi Ledford, 2020. "Dozens of coronavirus drugs are in development — what happens next?," Nature, Nature, vol. 581(7808), pages 247-248, May.
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    Cited by:

    1. Yu Shee & Haote Li & Pengpeng Zhang & Andrea M. Nikolic & Wenxin Lu & H. Ray Kelly & Vidhyadhar Manee & Sanil Sreekumar & Frederic G. Buono & Jinhua J. Song & Timothy R. Newhouse & Victor S. Batista, 2024. "Site-specific template generative approach for retrosynthetic planning," Nature Communications, Nature, vol. 15(1), pages 1-10, December.

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