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Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction.

ABSTRACT: Therapeutic options in response to the coronavirus disease 2019 (COVID-19) outbreak are urgently needed. In this communication, we demonstrate how to support selection of a stable solid form of an antiviral drug remdesivir in quick time using the microcrystal electron diffraction (MicroED) technique and a cloud-based and artificial intelligence implemented crystal structure prediction platform. We present the MicroED structures of remdesivir forms II and IV and conclude that form II is more stable than form IV at ambient temperature in agreement with experimental observations. The combined experimental and theoretical study can serve as a template for formulation scientists in the pharmaceutical industry.

SUBMITTER: Sekharan S

PROVIDER: S-EPMC9033196 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Selecting a stable solid form of remdesivir using microcrystal electron diffraction and crystal structure prediction.

Sekharan Sivakumar S Liu Xuetao X Yang Zhuocen Z Liu Xiang X Deng Li L Ruan Shigang S Abramov Yuriy Y Sun GuangXu G Li Sizhu S Zhou Tian T Shi Baime B Zeng Qun Q Zeng Qiao Q Chang Chao C Jin Yingdi Y Shi Xuekun X

RSC advances 20210512 28

Therapeutic options in response to the coronavirus disease 2019 (COVID-19) outbreak are urgently needed. In this communication, we demonstrate how to support selection of a stable solid form of an antiviral drug remdesivir in quick time using the microcrystal electron diffraction (MicroED) technique and a cloud-based and artificial intelligence implemented crystal structure prediction platform. We present the MicroED structures of remdesivir forms II and IV and conclude that form II is more stab ...[more]

PMID: 35479679

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