A DFT study of the degradation mechanism of anticancer drug carmustine in an aqueous medium

  • Saba HadidiEmail author
  • Farshad Shiri
  • Mohammadsaleh Norouzibazaz
Original Research


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.


Carmustine Degradation mechanism Aqueous medium, DFT study 



The authors gratefully acknowledge the Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah, Iran, and the Research and Computational Lab of Theoretical Chemistry and Nano Structures of Razi University Kermanshah-Iran.

Compliance with ethical standards

This study complied with ethical standards.

Conflict of interest

The authors declare that they have no conflict of interest.

Ethical approval

This article does not contain any studies with human participants or animals performed by any of the authors.

Supplementary material

11224_2019_1285_MOESM1_ESM.docx (758 kb)
ESM1 The energy profile for all the degradation pathways in initial conformer of cis as well as the Cartesian coordinates of both the cis and trans forms of carmustine and also all the transition states. (DOCX 757 kb)


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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Inorganic Chemistry Department, Faculty of ChemistryRazi UniversityKermanshahIran
  2. 2.Medical Biology Research Center (MBRC)Kermanshah University of Medical SciencesKermanshahIran
  3. 3.Nano Science and Technology Research CenterRazi UniversityKermanshahIran
  4. 4.Department of Organic Chemistry, Faculty of ChemistryRazi UniversityKermanshahIran

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