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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Bibliographic Details
Published in:Journal of molecular modeling 2020-09, Vol.26 (10), p.286, Article 286
Main Authors: Kuduk-Jaworska, Janina, Jański, Jerzy J., Roszak, Szczepan
Format: Article
Language:English
Subjects:
Biotransformation
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Density Functional Theory
Electrons
Hydrolysis
Models, Molecular
Models, Theoretical
Molecular Conformation
Molecular Medicine
Molecular Structure
Original Paper
Oxaliplatin - chemistry
Quantum chemistry
Theoretical and Computational Chemistry
Zdzislaw Latajka 70th Birthday Festschrift
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Summary: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.
ISSN:1610-2940
0948-5023
0948-5023
DOI:10.1007/s00894-020-04549-4