The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation

The results of theoretical simulations of reaction paths for oxaliplatin from pro-drug into its active form responsible for cytostatic effect are presented. The studies based on the quantum-chemical density functional theory approach were performed considering environmental influence resulting from...

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Autores principales: Kuduk-Jaworska, Janina, Jański, Jerzy J., Roszak, Szczepan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2020
Materias:
Original Paper
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7519906/
https://www.ncbi.nlm.nih.gov/pubmed/32979094
http://dx.doi.org/10.1007/s00894-020-04549-4
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author Kuduk-Jaworska, Janina
Jański, Jerzy J.
Roszak, Szczepan
author_facet Kuduk-Jaworska, Janina
Jański, Jerzy J.
Roszak, Szczepan
author_sort Kuduk-Jaworska, Janina
collection PubMed
description The results of theoretical simulations of reaction paths for oxaliplatin from pro-drug into its active form responsible for cytostatic effect are presented. The studies based on the quantum-chemical density functional theory approach were performed considering environmental influence resulting from the aquation or electron donation. The hybrid mechanisms: hydrolytic mixed with electron driven were found to be the energetically favourable. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1007/s00894-020-04549-4) contains supplementary material, which is available to authorized users.
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spelling pubmed-75199062020-10-13 The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation Kuduk-Jaworska, Janina Jański, Jerzy J. Roszak, Szczepan J Mol Model Original Paper The results of theoretical simulations of reaction paths for oxaliplatin from pro-drug into its active form responsible for cytostatic effect are presented. The studies based on the quantum-chemical density functional theory approach were performed considering environmental influence resulting from the aquation or electron donation. The hybrid mechanisms: hydrolytic mixed with electron driven were found to be the energetically favourable. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (10.1007/s00894-020-04549-4) contains supplementary material, which is available to authorized users. Springer Berlin Heidelberg 2020-09-26 2020 /pmc/articles/PMC7519906/ /pubmed/32979094 http://dx.doi.org/10.1007/s00894-020-04549-4 Text en © The Author(s) 2020 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Original Paper
Kuduk-Jaworska, Janina
Jański, Jerzy J.
Roszak, Szczepan
The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
title The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
title_full The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
title_fullStr The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
title_full_unstemmed The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
title_short The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
title_sort hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation
topic Original Paper
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7519906/
https://www.ncbi.nlm.nih.gov/pubmed/32979094
http://dx.doi.org/10.1007/s00894-020-04549-4
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