Document Type
Article
Journal/Book Title
International Journal of Quantum Chemistry
Publication Date
4-29-2016
Publisher
John Wiley & Sons, Inc.
Volume
116
Issue
16
First Page
1
Last Page
25
Abstract
The interactions between temozolomide and chloroquine were examined via Dispersion-Corrected Density Functional Theory and MP2 methods. Chloroquine was considered in both its lowest energy structure and in a local minimum where its aromatic system and secondary amine group are free to interact directly with temozolomide. The accessibility of these two components to intermolecular interaction makes the lowest energy dimer of this local monomer minimum competitive in total energy with that involving chloroquine’s most stable monomer geometry. In either case, the most stable heterodimer places the aromatic ring systems of the two molecules parallel and directly above one another in a stacked geometry. Most of the local minima are also characterized by a stacked geometry as well. Comparison between B3LYP and B3LYP-D binding energies confirms dispersion is a primary factor in stabilizing these structures.
Recommended Citation
Kasende, O., nziko, v., Scheiner, S. I. (2016). H-bonding and Stacking Interactions between Chloroquine and Temozolomide. Int. J. Quantum. Chem., 116, 1196-1204.
Comments
This is the peer reviewed version of the following article: Kasende, O., nziko, v., Scheiner, S. I. (2016). H-bonding and Stacking Interactions between Chloroquine and Temozolomide. Int. J. Quantum. Chem., 116, 1196-1204. which has been published in final form at https://doi.org/10.1002/qua.25152. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.