Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Luttens, Andreas; Gullberg, Hjalmar; Abdurakhmanov, Eldar; Duc Vo, Duy; Akaberi, Dario; Talibov, V.; Nekhotiaeva, Natalia; Vangeel, Laura; De Jonghe, Steven; Jochmans, Dirk; Krambrich, Janina; Taş, Ali; Lundgren, Bo; Gravenfors, Ylva; J. Craig, Alexander; Atilaw, Yoseph; Sandström, Anja; W. K. Moodie, Lindon; Lundkvist, Åke; J. van Hemert, Martijn; Neyts, Johan; Lennerstrand, Johan; Kihlberg, Jan; Sandberg, Kristian; Helena Danielson, U.; Carlsson, Jens

doi:10.1021/jacs.1c08402

Public

Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Published in Journal of the American Chemical Society • Feb 10, 2022

Authors:

Andreas Luttens

Hjalmar Gullberg

Eldar Abdurakhmanov

Abstract

Drugs targeting SARS-CoV-2 could have saved millions of lives during the COVID-19 pandemic, and it is now crucial to develop inhibitors of coronavirus replication in preparation for future outbreaks. We explored two virtual screening strategies to find inhibitors of the SARS-CoV-2 main protease in u...

Subject

Chemistry

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)

Coronavirus disease 2019 (COVID-19)

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