Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin.

Abstract

The structure of nano-graphene oxide has attracted special attention in drug release due to its special properties such as hydrophilicity, special surface, biocompatibility, and the possibility of high loading of hydrophilic and hydrophobic drugs. In this study, after simulating and optimizing the structure of nano-graphene and then nano-graphene oxide (NGO), it was used to load the anti-cancer drug of camptothecin (CA) in an aqueous medium, and the optimal conditions for achieving maximum loading efficiency of the drug were investigated. Due to the structure of the drug, there are two forms, one form of lactone ring and the other carboxylate. If the lactone ring form is predominant, the effectiveness of the drug is increased. This depends on pH of the environment. The calculated thermodynamic and structural results show that the solubility of the drug about nano-graphene and its lactone ring state is maintained by using nano-graphene oxide. To increase the effectiveness of the drug, the lactone ring form must be maintained in the drug structure. The use of folic acid as an intermediate in the aqueous medium preserves the lactone form in the drug structure and increases its effectiveness. The results show that the presence of the ring in the drug structure and its binding to the mediator of folic acid to nano-graphene oxide is a stabilizing factor of keto tautomer. The calculation of vibrational frequencies shows that the presence of folic acid intermediate reduces the vibrational frequency of the hydroxyl group (OH) so that its absorption energy (Ead) is equal to the lowest value 65.24 a.u.