Evaluating cepharanthine analogues as natural drugs against SARS‐CoV‐2

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  • Atsushi Hijikata
    Faculty of Bioscience Nagahama Institute of Bio‐Science and Technology Japan
  • Clara Shionyu‐Mitsuyama
    Faculty of Bioscience Nagahama Institute of Bio‐Science and Technology Japan
  • Setsu Nakae
    Faculty of Bioscience Nagahama Institute of Bio‐Science and Technology Japan
  • Masafumi Shionyu
    Faculty of Bioscience Nagahama Institute of Bio‐Science and Technology Japan
  • Motonori Ota
    Department of Complex Systems Science Graduate School of Informatics Nagoya University Japan
  • Shigehiko Kanaya
    Computational Biology Laboratory Division of Information Science Graduate School of Science and Technology Nara Institute of Science and Technology (NAIST) Ikoma Japan
  • Takatsugu Hirokawa
    Division of Biomedical Science Faculty of Medicine University of Tsukuba Japan
  • Shogo Nakajima
    Department of Virology II National Institute of Infectious Diseases Shinjuku‐ku Japan
  • Koichi Watashi
    Department of Virology II National Institute of Infectious Diseases Shinjuku‐ku Japan
  • Tsuyoshi Shirai
    Faculty of Bioscience Nagahama Institute of Bio‐Science and Technology Japan

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<jats:p>Cepharanthine (CEP) is a natural biscoclaurine alkaloid of plant origin and was recently demonstrated to have anti‐severe acute respiratory syndrome coronavirus 2 (anti‐SARS‐CoV‐2) activity. In this study, we evaluated whether natural analogues of CEP may act as potential anti‐coronavirus disease 2019 drugs. A total of 24 compounds resembling CEP were extracted from the KNApSAcK database, and their binding affinities to target proteins, including the spike protein and main protease of SARS‐CoV‐2, NPC1 and TPC2 in humans, were predicted via molecular docking simulations. Selected analogues were further evaluated by a cell‐based SARS‐CoV‐2 infection assay. In addition, the efficacies of CEP and its analogue tetrandrine were assessed. A comparison of the docking conformations of these compounds suggested that the diphenyl ester moiety of the molecules was a putative pharmacophore of the CEP analogues.</jats:p>

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