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

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 20...

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Autores principales: Hijikata, Atsushi, Shionyu‐Mitsuyama, Clara, Nakae, Setsu, Shionyu, Masafumi, Ota, Motonori, Kanaya, Shigehiko, Hirokawa, Takatsugu, Nakajima, Shogo, Watashi, Koichi, Shirai, Tsuyoshi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8727928/
https://www.ncbi.nlm.nih.gov/pubmed/34850606
http://dx.doi.org/10.1002/2211-5463.13337
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author Hijikata, Atsushi
Shionyu‐Mitsuyama, Clara
Nakae, Setsu
Shionyu, Masafumi
Ota, Motonori
Kanaya, Shigehiko
Hirokawa, Takatsugu
Nakajima, Shogo
Watashi, Koichi
Shirai, Tsuyoshi
author_facet Hijikata, Atsushi
Shionyu‐Mitsuyama, Clara
Nakae, Setsu
Shionyu, Masafumi
Ota, Motonori
Kanaya, Shigehiko
Hirokawa, Takatsugu
Nakajima, Shogo
Watashi, Koichi
Shirai, Tsuyoshi
author_sort Hijikata, Atsushi
collection PubMed
description 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.
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spelling pubmed-87279282022-01-11 Evaluating cepharanthine analogues as natural drugs against SARS‐CoV‐2 Hijikata, Atsushi Shionyu‐Mitsuyama, Clara Nakae, Setsu Shionyu, Masafumi Ota, Motonori Kanaya, Shigehiko Hirokawa, Takatsugu Nakajima, Shogo Watashi, Koichi Shirai, Tsuyoshi FEBS Open Bio Research Articles 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. John Wiley and Sons Inc. 2021-12-09 /pmc/articles/PMC8727928/ /pubmed/34850606 http://dx.doi.org/10.1002/2211-5463.13337 Text en © 2021 The Authors. FEBS Open Bio published by John Wiley & Sons Ltd on behalf of Federation of European Biochemical Societies. https://creativecommons.org/licenses/by/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Articles
Hijikata, Atsushi
Shionyu‐Mitsuyama, Clara
Nakae, Setsu
Shionyu, Masafumi
Ota, Motonori
Kanaya, Shigehiko
Hirokawa, Takatsugu
Nakajima, Shogo
Watashi, Koichi
Shirai, Tsuyoshi
Evaluating cepharanthine analogues as natural drugs against SARS‐CoV‐2
title Evaluating cepharanthine analogues as natural drugs against SARS‐CoV‐2
title_full Evaluating cepharanthine analogues as natural drugs against SARS‐CoV‐2
title_fullStr Evaluating cepharanthine analogues as natural drugs against SARS‐CoV‐2
title_full_unstemmed Evaluating cepharanthine analogues as natural drugs against SARS‐CoV‐2
title_short Evaluating cepharanthine analogues as natural drugs against SARS‐CoV‐2
title_sort evaluating cepharanthine analogues as natural drugs against sars‐cov‐2
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8727928/
https://www.ncbi.nlm.nih.gov/pubmed/34850606
http://dx.doi.org/10.1002/2211-5463.13337
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