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Issue 42, 2020
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Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease

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Abstract

The pandemic caused by SARS-CoV-2 (COVID-19 disease) has claimed more than 500 000 lives worldwide, and more than nine million people are infected. Unfortunately, an effective drug or vaccine for its treatment is yet to be found. The increasing information available on critical molecular targets of SARS-CoV-2 and active compounds against related coronaviruses facilitates the proposal (or repurposing) of drug candidates for the treatment of COVID-19, with the aid of in silico methods. As part of a global effort to fight the COVID-19 pandemic, herein we report a consensus virtual screening of extensive collections of food chemicals and compounds known as dark chemical matter. The rationale is to contribute to global efforts with a description of currently underexplored chemical space regions. The consensus approach included combining similarity searching with various queries and fingerprints, molecular docking with two docking protocols, and ADMETox profiling. We propose compounds commercially available for experimental testing. The full list of virtual screening hits is disclosed.

Graphical abstract: Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease

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Supplementary files

Article information


Submitted
04 Jun 2020
Accepted
23 Jun 2020
First published
01 Jul 2020

This article is Open Access

RSC Adv., 2020,10, 25089-25099
Article type
Paper

Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease

M. G. Santibáñez-Morán, E. López-López, F. D. Prieto-Martínez, N. Sánchez-Cruz and J. L. Medina-Franco, RSC Adv., 2020, 10, 25089
DOI: 10.1039/D0RA04922K

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