A DFT study of the degradation mechanism of anticancer drug carmustine in an aqueous medium
| Autor: | Mohammadsaleh Norouzibazaz, Saba Hadidi, Farshad Shiri |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Carmustine
010304 chemical physics Aqueous medium Activation barrier Chemistry 010402 general chemistry Condensed Matter Physics 01 natural sciences Anticancer drug 0104 chemical sciences Computational chemistry 0103 physical sciences medicine Degradation (geology) Density functional theory Physical and Theoretical Chemistry Degradation process Cis–trans isomerism medicine.drug |
| Zdroj: | Structural Chemistry. 30:1315-1321 |
| ISSN: | 1572-9001 1040-0400 |
| DOI: | 10.1007/s11224-019-1285-7 |
| Popis: | Density functional theory calculations were carried out to study the degradation mechanism of anticancer drug carmustine in an aqueous medium. The calculations indicate that the overall activation barrier for the degradation process is in the order of path A > path C (2H2O) > path C (0H2O) > path C (1H2O) > path H7 > path H8 > path B of proposed degradation pathways. In addition, the activation barrier is lower in all cases for the trans-mode of carmustine, and this isomer can proceed to any of the degradation paths with a faster kinetic than of the cis isomer. |
| Databáze: | OpenAIRE |
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