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

Yingfu Lin, Zirong Zhang, Babak Mahjour, Di Wang, Rui Zhang, Eunjae Shim, Andrew McGrath, Yuning Shen, Nadia Brugger, Rachel Turnbull, Sarah Trice, Shashi Jasty and Tim Cernak ()
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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
Shashi Jasty: MilliporeSigma
Tim Cernak: University of Michigan

Nature Communications, 2021, vol. 12, issue 1, 1-8

Abstract: 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.

Date: 2021
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DOI: 10.1038/s41467-021-27547-3

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