Springer New York LLC
Temozolomide and quercetin are both molecules with important pharmaceutical activity, whose effects can mutually enhance one another when clinically applied simultaneously. Quantum chemical calculations are used to examine how the two molecules might interact with one another. The most stabilizing force arises when the aromatic systems of the two molecules are arranged parallel to one another. These stacked configurations are reinforced by H-bonds, but geometries containing only H-bonds, without the aromatic stacking, are much less stable, even if the H-bonds are short and strong. Comparison between B3LYP and B3LYP-D binding energies allows an evaluation of dispersion energy, which is found to be a primary contributor to the stability of the stacked structures.
Kasende, O. E., Nzuwah-Nziko, Vincent de Paul, Scheiner, S. I. (2016). Interactions between temozolomide and quercetin. Structural Chemistry, 27(5), 1577–1588. http://dx.doi.org/10.1007/s11224-016-0788-8