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

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.

SUBMITTER: Lin Y

PROVIDER: S-EPMC8677791 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature

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

Lin Yingfu Y Zhang Zirong Z Mahjour Babak B Wang Di D Zhang Rui R Shim Eunjae E McGrath Andrew A Shen Yuning Y Brugger Nadia N Turnbull Rachel R Trice Sarah S Jasty Shashi S Cernak Tim T

Nature communications 20211216 1

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 antivir ...[more]

PMID: 34916512

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

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

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