Computational <i>Ab Initio</i> Interaction Analyses between Neutralizing Antibody and SARS-CoV-2 Variant Spike Proteins Using the Fragment Molecular Orbital Method

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  • Kazuki Watanabe
    Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 565-0871 , Japan
  • Chiduru Watanabe
    Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045 , Japan
  • Teruki Honma
    Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045 , Japan
  • Yu-Shi Tian
    Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 565-0871 , Japan
  • Yusuke Kawashima
    School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501 , Japan
  • Norihito Kawashita
    Graduate School of Science and Engineering Research, Kindai University, 3-4-1 Kowakae, Higashiosaka, Osaka 577-8502 , Japan
  • Kaori Fukuzawa
    School of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501 , Japan
  • Tatsuya Takagi
    Graduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 565-0871 , Japan

抄録

<jats:title>Abstract</jats:title> <jats:p>The interaction energies between the receptor-binding domain of SARS-CoV-2 spike proteins and neutralizing antibody CC12.1 Fab were calculated using the fragment molecular orbital method. South African and Brazilian variants showed weaker interactions than the wild-type. Mutations, K417N/T and E484K, were considered to be responsible for escape from the antibody.</jats:p>

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