Molecular insight into the smart functionalized TMC-Fullerene nanocarrier in the pH-responsive adsorption and release of anti-cancer drugs.

The Doxorubicin (DOX) and Paclitaxel (PAX) are widely used for cancer-therapy. Herein, in the efforts devoted to developing smart drug carriers, the loading and releasing of the DOX and PAX on the pH sensitive functionalized Fullerene carrier was investigated by molecular dynamics (MD) simulations. The effects of chitosan polymer as a functionalizing agent of the Fullerene carrier was also studied. In addition, the Fullerene carrier was functionalized with carboxyl groups in order to improve the loading and releasing properties of the DOX and PAX. The results showed the DOX is well adsorbed on Fullerene which was functionalized with carboxyl group and it was released controllably in cancerous tissues. According to the results of the electrostatic and Van der Waals interactions, it was found that the functionalized Fullerene can be a proper carrier for DOX in comparison with PAX. Adding the trimethyl chitosan (TMC) polymer to the carrier could improve the Van der Waals attractions of the PAX and Fullerene which indicates that by passing the time at acidic pH, the Van der Waals energy reaches zero that leads to promote the release of the PAX in cancerous tissues. The carboxyl group which was employed as a functionalizing agent could also increase the number of hydrogen bonds for the PAX and DOX at acidic and neutral pH, respectively. Moreover, a significant rise in the number of hydrogen bonds between the PAX and Fullerene at neutral pH was achieved by adding the TMC to the carrier. A more decrease of gyration radius was obtained for the DOX at acidic pH which confirms that the DOX with TMC-Fullerene is a more stable carrier. So, this smart nanomedicine system is introduced as an promising composition for smart cancer therapy.