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

Journal: RSC advances
Published Date: May 12, 2021

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.

Authors

  • Sivakumar Sekharan
    XtalPi Inc. 245 Main St, Floor 11 Cambridge MA 02142 USA sivakumar.sekharan@xtalpi.com.
  • Xuetao Liu
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Zhuocen Yang
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Xiang Liu
    College of Agricultural Science and Engineering, Hohai University, Nanjing 210098, China; Anhui Provincial Key Laboratory of Environmental Pollution Control and Resource Reuse, Anhui Jianzhu University, Hefei 230009, China.
  • Li Deng
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Shigang Ruan
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Yuriy Abramov
    XtalPi Inc. 245 Main St, Floor 11 Cambridge MA 02142 USA sivakumar.sekharan@xtalpi.com.
  • GuangXu Sun
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Sizhu Li
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Tian Zhou
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Baime Shi
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Qun Zeng
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Qiao Zeng
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Chao Chang
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Yingdi Jin
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.
  • Xuekun Shi
    Jingtai Technology Co. Ltd Floor 4, No. 9, Yifenghua Industrial Zone, 91 Huaning Road, Longhua District Shenzhen Guangdong Province 518109 China.

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