An Insight into the Evaluation of the Interaction of Escitalopram and Aspirin with Dispersion-corrected and Dispersion-free Functionals: DFT and QTAIM Analyses

In some cases, it seems an unavoidable preference to use more than one drug at once for the treatment of multiple health problems. At this point drug-drug interactions in which some cases might produce toxic effects for patients must be considered. In present work, we have computationally examined, the outcomes of possible interaction between escitalopram and aspirin for the cases when they are used together. The electronic, structural and IR spectroscopic behaviors of the interacted drug system were also analyzed. The importance of dispersion-corrected and dispersion-free functionals for the calculations of binding energies was examined. While the value of the strongest binding interaction was found as-15.07 kcal/mol with M062X functional, B3LYP produced the weakest interaction with a value of-0.60 kcal/mol. The results of this study show that escitalopram and aspirin tend to interact to some extent resulting in some structural and electronic observable alterations. Henceforth, it is suggested that special attention and further experimental studies are required to enlighten the exact effect of this interaction when using these drugs together.