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Evaluating cepharanthine analogues as natural drugs against SARS-CoV-2.

ABSTRACT: 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.

SUBMITTER: Hijikata A

PROVIDER: S-EPMC8727928 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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Evaluating cepharanthine analogues as natural drugs against SARS-CoV-2.

Hijikata Atsushi A Shionyu-Mitsuyama Clara C Nakae Setsu S Shionyu Masafumi M Ota Motonori M Kanaya Shigehiko S Hirokawa Takatsugu T Nakajima Shogo S Watashi Koichi K Shirai Tsuyoshi T

FEBS open bio 20211209 1

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 ...[more]

PMID: 34850606

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