Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F22%3A50017702" target="_blank" >RIV/62690094:18470/22:50017702 - isvavai.cz</a>
Result on the web
<a href="https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1869096" target="_blank" >https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1869096</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/07391102.2020.1869096" target="_blank" >10.1080/07391102.2020.1869096</a>
Alternative languages
Result language
angličtina
Original language name
Searching for potential drugs against SARS-CoV-2 through virtual screening on several molecular targets
Original language description
The acute respiratory syndrome caused by the SARS-CoV-2, known as COVID-19, has been ruthlessly tormenting the world population for more than six months. However, so far no effective drug or vaccine against this plague have emerged yet, despite the huge effort in course by researchers and pharmaceutical companies worldwide. Willing to contribute with this fight to defeat COVID-19, we performed a virtual screening study on a library containing Food and Drug Administration (FDA) approved drugs, in a search for molecules capable of hitting three main molecular targets of SARS-CoV-2 currently available in the Protein Data Bank (PDB). Our results were refined with further molecular dynamics (MD) simulations and MM-PBSA calculations and pointed to 7 multi-target hits which we propose here for experimental evaluation and repurposing as potential drugs against COVID-19. Additional rounds of docking, MD simulations and MM-PBSA calculations with remdesivir suggested that this compound can also work as a multi-target drug against SARS-CoV-2.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10608 - Biochemistry and molecular biology
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of biomolecular structure and dynamics
ISSN
0739-1102
e-ISSN
1538-0254
Volume of the periodical
40
Issue of the periodical within the volume
11
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
5229-5242
UT code for WoS article
000605707400001
EID of the result in the Scopus database
2-s2.0-85099282855