New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine
The rapid spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has created a severe global health crisis. In this paper, we used docking and simulation methods to identify potential targets and the mechanism of action of chloroquine (CQ) and hydroxychloroquine (HCQ) against SARS-Co...
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doaj-6d04042fb5b14be5869e9e765f63e1052020-11-25T04:01:31ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672020-08-01215856585610.3390/ijms21165856New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and HydroxychloroquineDavide Gentile0Virginia Fuochi1Antonio Rescifina2Pio Maria Furneri3Dipartimento di Scienze del Farmaco, University of Catania, 95125 Catania, ItalyDipartimento di Scienze Biomediche e Biotecnologiche, University of Catania, 95125 Catania, ItalyDipartimento di Scienze del Farmaco, University of Catania, 95125 Catania, ItalyDipartimento di Scienze Biomediche e Biotecnologiche, University of Catania, 95125 Catania, ItalyThe rapid spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has created a severe global health crisis. In this paper, we used docking and simulation methods to identify potential targets and the mechanism of action of chloroquine (CQ) and hydroxychloroquine (HCQ) against SARS-CoV-2. Our results showed that both CQ and HCQ influenced the functionality of the envelope (E) protein, necessary in the maturation processes of the virus, due to interactions that modify the flexibility of the protein structure. Furthermore, CQ and HCQ also influenced the proofreading and capping of viral RNA in SARS-CoV-2, performed by nsp10/nsp14 and nsp10/nsp16. In particular, HCQ demonstrated a better energy binding with the examined targets compared to CQ, probably due to the hydrogen bonding of the hydroxyl group of HCQ with polar amino acid residues.https://www.mdpi.com/1422-0067/21/16/5856SARS-CoV-2chloroquinehydroxychloroquine |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Davide Gentile Virginia Fuochi Antonio Rescifina Pio Maria Furneri |
spellingShingle |
Davide Gentile Virginia Fuochi Antonio Rescifina Pio Maria Furneri New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine International Journal of Molecular Sciences SARS-CoV-2 chloroquine hydroxychloroquine |
author_facet |
Davide Gentile Virginia Fuochi Antonio Rescifina Pio Maria Furneri |
author_sort |
Davide Gentile |
title |
New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine |
title_short |
New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine |
title_full |
New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine |
title_fullStr |
New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine |
title_full_unstemmed |
New Anti SARS-Cov-2 Targets for Quinoline Derivatives Chloroquine and Hydroxychloroquine |
title_sort |
new anti sars-cov-2 targets for quinoline derivatives chloroquine and hydroxychloroquine |
publisher |
MDPI AG |
series |
International Journal of Molecular Sciences |
issn |
1661-6596 1422-0067 |
publishDate |
2020-08-01 |
description |
The rapid spread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has created a severe global health crisis. In this paper, we used docking and simulation methods to identify potential targets and the mechanism of action of chloroquine (CQ) and hydroxychloroquine (HCQ) against SARS-CoV-2. Our results showed that both CQ and HCQ influenced the functionality of the envelope (E) protein, necessary in the maturation processes of the virus, due to interactions that modify the flexibility of the protein structure. Furthermore, CQ and HCQ also influenced the proofreading and capping of viral RNA in SARS-CoV-2, performed by nsp10/nsp14 and nsp10/nsp16. In particular, HCQ demonstrated a better energy binding with the examined targets compared to CQ, probably due to the hydrogen bonding of the hydroxyl group of HCQ with polar amino acid residues. |
topic |
SARS-CoV-2 chloroquine hydroxychloroquine |
url |
https://www.mdpi.com/1422-0067/21/16/5856 |
work_keys_str_mv |
AT davidegentile newantisarscov2targetsforquinolinederivativeschloroquineandhydroxychloroquine AT virginiafuochi newantisarscov2targetsforquinolinederivativeschloroquineandhydroxychloroquine AT antoniorescifina newantisarscov2targetsforquinolinederivativeschloroquineandhydroxychloroquine AT piomariafurneri newantisarscov2targetsforquinolinederivativeschloroquineandhydroxychloroquine |
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