Cisplatin release from inclusion complex formed by oxidized carbon nanotube: A DFT study

Highlights: • A high activation energy was calculated for drug release from nanowindow of CNTox. • The release of drug from cDDP@CNTox was an exergonic process around −25 kcal mol⁻¹. • Raman and ¹H NMR spectra suggests the experimental detection of drug release. Computational methods were used to study the release of cisplatin (cDDP) from inclusion complex formed by cDDP and oxidized carbon nanotube (CNTox). The gas phase Gibbs free energy profile showed that the releasing process is exergonic by ~−25 kcal mol⁻¹, nonetheless it was found to be kinetically unfavorable with a barrier of 58.4 kcal mol⁻¹. The Raman and ¹H NMR spectra also were monitored and showed to be sensitive along the releasing path. These results may assist experimentalists in monitoring the controlled release of cisplatin in the biological environment.