Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18470%2F21%3A50018424" target="_blank" >RIV/62690094:18470/21:50018424 - isvavai.cz</a>
Result on the web
<a href="https://www.nature.com/articles/s41598-021-99451-1" target="_blank" >https://www.nature.com/articles/s41598-021-99451-1</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41598-021-99451-1" target="_blank" >10.1038/s41598-021-99451-1</a>
Alternative languages
Result language
angličtina
Original language name
Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective
Original language description
Understanding the effects of metabolism on the rational design of novel and more effective drugs is still a considerable challenge. To the best of our knowledge, there are no entirely computational strategies that make it possible to predict these effects. From this perspective, the development of such methodologies could contribute to significantly reduce the side effects of medicines, leading to the emergence of more effective and safer drugs. Thereby, in this study, our strategy is based on simulating the electron ionization mass spectrometry (EI-MS) fragmentation of the drug molecules and combined with molecular docking and ADMET models in two different situations. In the first model, the drug is docked without considering the possible metabolic effects. In the second model, each of the intermediates from the EI-MS results is docked, and metabolism occurs before the drug accesses the biological target. As a proof of concept, in this work, we investigate the main antiviral drugs used in clinical research to treat COVID-19. As a result, our strategy made it possible to assess the biological activity and toxicity of all potential by-products. We believed that our findings provide new chemical insights that can benefit the rational development of novel drugs in the future. © 2021, The Author(s).
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
10406 - Analytical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Scientific reports
ISSN
2045-2322
e-ISSN
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Volume of the periodical
11
Issue of the periodical within the volume
1
Country of publishing house
DE - GERMANY
Number of pages
16
Pages from-to
"Article number: 19998"
UT code for WoS article
000706376200081
EID of the result in the Scopus database
2-s2.0-85116583690