Open Access

iScience

, volume 24 , issue 2 , pages 102021

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

Christoph Gorgulla ¹

Krishna Das ²

Kendra E. Leigh ³

Marco Cespugli ⁴

Patrick D. Fischer ^{5, 6}

Zi-Fu Wang ⁷

Guilhem Tesseyre ⁸

Shreya Pandita ⁸

Alec Shnapir ⁸

Anthony Calderaio ⁹

Minko Gechev ⁸

Alexander S. Rose ¹⁰

Noam Lewis ⁸

Colin Hutcheson ⁸

Erez Yaffe ⁸

Roni Luxenburg ⁸

Henry D Herce ²

V Durmaz ⁴

TD HALAZONETIS ¹¹

Konstantin Fackeldey ^{12, 13}

J J Patten ¹⁴

Alexander Chuprina ¹⁵

Igor Dziuba ¹⁶

Alla Plekhova ¹⁷

Yurii S. Moroz ¹⁸

Dmytro S Radchenko ¹⁸

Olga Tarkhanova ¹⁷

Irina Yavnyuk ¹⁵

Christian W Gruber ¹⁹

Ryan Yust ⁸

Dave Payne ⁸

Anders M. Näär ²⁰

Mark Namchuk ⁷

Robert Davey ¹⁴

Gerhard Wagner ⁷

Jamie Kinney ⁸

Haribabu Arthanari ²

Hide authors affiliations Show authors affiliations: 20 affiliations

Department of Physics, Faculty of Arts and Sciences, Harvard University, Cambridge, MA 02138, USA |

Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, MA 02215, USA |

Max Planck Institute of Biophysics, Frankfurt am Main, Hessen 60438, Germany. |

⁴

Innophore GmbH, Graz 8010, Austria |

⁵

Department of Cancer Biology, Dana-Farber Cancer Institute, Boston, MA 02215, USA. |

⁶

Department of Pharmacy, Pharmaceutical and Medicinal Chemistry, Saarland University, Saarbrücken, Saarland 66123, Germany |

⁷

Department of Biological Chemistry and Molecular Pharmacology, Harvard Medical School, Harvard University, Boston, MA 02115, USA |

⁸

[Google, Mountain View, CA, 94043 USA.] |

⁹

VirtualFlow Organization, https://virtual-flow.org/, Boston, MA 02115, USA |

¹⁰

Mol∗ Consortium, https://molstar.org, San Diego, CA 92109, USA |

¹¹

Department of Molecular Biology, University of Geneva, Geneva 1205, Switzerland. |

¹²

Institute of Mathematics, Technical University Berlin, Berlin 10587, Germany. |

¹³

Zuse Institute Berlin (ZIB), Berlin 14195, Germany |

¹⁴

Department of Microbiology, Boston University Medical School, Boston University, Boston, MA 02118, USA. |

¹⁵

Enamine, Kyiv 02094, Ukraine |

¹⁶

UkrOrgSyntez Ltd., Kyiv 01133, Ukraine |

¹⁷

Chemspace, Kyiv 02094, Ukraine |

¹⁸

Taras Shevchenko National University of Kyiv, Kyiv 01601, Ukraine |

¹⁹

Institute of Molecular Biosciences, University of Graz, Graz 8010, Austria |

²⁰

Department of Nutritional Sciences and Toxicology, University of California Berkeley, Berkeley, CA, 94720, USA. |

Publication type: Journal Article

Publication date: 2021-02-01

Elsevier

iScience

scimago Q1

wos Q1

SJR: 1.363

CiteScore: 6.9

Impact factor: 4.1

ISSN: 25890042

DOI: 10.1016/j.isci.2020.102021

Copy DOI

PubMed ID: 33426509

Multidisciplinary

Abstract

The unparalleled global effort to combat the continuing severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic over the last year has resulted in promising prophylactic measures. However, a need still exists for cheap, effective therapeutics, and targeting multiple points in the viral life cycle could help tackle the current, as well as future, coronaviruses. Here, we leverage our recently developed, ultra-large-scale in silico screening platform, VirtualFlow, to search for inhibitors that target SARS-CoV-2. In this unprecedented structure-based virtual campaign, we screened roughly 1 billion molecules against each of 40 different target sites on 17 different potential viral and host targets. In addition to targeting the active sites of viral enzymes, we also targeted critical auxiliary sites such as functionally important protein-protein interactions.

Found

1 citation

Osolodkin Dmitry

🥼 🤝

PhD in Chemistry

80 publications, 1 714 citations

h-index: 23

Sechenov First Moscow State Medical University

M.P. Chumakov Federal Scientific Center for Research and Development of Immunobiological Drugs of the Russian Academy of Sciences

1 citation

Fomina Anastasiia

5 publications, 20 citations

h-index: 3

Lomonosov Moscow State University

M.P. Chumakov Federal Scientific Center for Research and Development of Immunobiological Drugs of the Russian Academy of Sciences

Research interests

Medicinal Chemistry

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GOST |

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GOST Copy

Gorgulla C. et al. A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening // iScience. 2021. Vol. 24. No. 2. p. 102021.

GOST all authors (up to 50) Copy

Gorgulla C. et al. A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening // iScience. 2021. Vol. 24. No. 2. p. 102021.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1016/j.isci.2020.102021

UR - https://doi.org/10.1016/j.isci.2020.102021

TI - A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

T2 - iScience

AU - Gorgulla, Christoph

AU - Das, Krishna

AU - Leigh, Kendra E.

AU - Cespugli, Marco

AU - Fischer, Patrick D.

AU - Wang, Zi-Fu

AU - Tesseyre, Guilhem

AU - Pandita, Shreya

AU - Shnapir, Alec

AU - Calderaio, Anthony

AU - Gechev, Minko

AU - Rose, Alexander S.

AU - Lewis, Noam

AU - Hutcheson, Colin

AU - Yaffe, Erez

AU - Luxenburg, Roni

AU - Herce, Henry D

AU - Durmaz, V

AU - HALAZONETIS, TD

AU - Fackeldey, Konstantin

AU - Patten, J J

AU - Chuprina, Alexander

AU - Dziuba, Igor

AU - Plekhova, Alla

AU - Moroz, Yurii S.

AU - Radchenko, Dmytro S

AU - Tarkhanova, Olga

AU - Yavnyuk, Irina

AU - Gruber, Christian W

AU - Yust, Ryan

AU - Payne, Dave

AU - Näär, Anders M.

AU - Namchuk, Mark

AU - Davey, Robert

AU - Wagner, Gerhard

AU - Kinney, Jamie

AU - Arthanari, Haribabu

PY - 2021

DA - 2021/02/01

PB - Elsevier

SP - 102021

IS - 2

VL - 24

PMID - 33426509

SN - 2589-0042

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2021_Gorgulla,

author = {Christoph Gorgulla and Krishna Das and Kendra E. Leigh and Marco Cespugli and Patrick D. Fischer and Zi-Fu Wang and Guilhem Tesseyre and Shreya Pandita and Alec Shnapir and Anthony Calderaio and Minko Gechev and Alexander S. Rose and Noam Lewis and Colin Hutcheson and Erez Yaffe and Roni Luxenburg and Henry D Herce and V Durmaz and TD HALAZONETIS and Konstantin Fackeldey and J J Patten and Alexander Chuprina and Igor Dziuba and Alla Plekhova and Yurii S. Moroz and Dmytro S Radchenko and Olga Tarkhanova and Irina Yavnyuk and Christian W Gruber and Ryan Yust and Dave Payne and Anders M. Näär and Mark Namchuk and Robert Davey and Gerhard Wagner and Jamie Kinney and Haribabu Arthanari and others},

title = {A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening},

journal = {iScience},

year = {2021},

volume = {24},

publisher = {Elsevier},

month = {feb},

url = {https://doi.org/10.1016/j.isci.2020.102021},

number = {2},

pages = {102021},

doi = {10.1016/j.isci.2020.102021}

}

MLA

Cite this

MLA Copy

Gorgulla, Christoph, et al. “A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening.” iScience, vol. 24, no. 2, Feb. 2021, p. 102021. https://doi.org/10.1016/j.isci.2020.102021.

Publisher

Elsevier

Journal

iScience

scimago Q1

wos Q1

SJR

1.363

CiteScore

6.9

Impact factor

4.1

ISSN

25890042 (Print, Electronic)