Theoretical Study of Drug delivery on Modified C۲۴ Nanocages

Background and Objective: Drug delivery techniques are an effective method of treating variousdiseases. The proper design of a new drug delivery system (DDS) could be a significant advance insolving the problems of drug release in a specific area of the body, so that a targeted DDS could improvethe delivery and local concentration of drugs. The use of nanoparticles (NPs) and nanostructuredmaterials are preferred due to their optimal size, loading, and better drug release to deliver them to thetarget area. Pyrazinamide has been selected as a well-known compound for the treatment of tuberculosisdue to its role in reducing treatment time and harmful side effects. Therefore, the purpose of this researchrelates to designing and introducing an effective drug delivery system for pyrazinamide based onfullerene nanoparticles.methods: In this research, the interaction between pyrazinamide and a nanocage has been studied usingdensity functional theory at the B۳LYP/۶-۳۱g (d) level. The nanocage under investigation consists of ۱۲carbon atoms, ۶ boron atoms, and ۶ nitrogen atoms in which boron and nitrogen atoms form the initialand terminal rings one by one. In the middle row of the nanostructure, carbon atoms are placed in azigzag shape, where the carbon-carbon bond exists in the six rings of this structure in a state of one inbetween. Physical and chemical properties such as ionization energy and electron charge transferrate have also been investigated.Results: The obtained results show that the electronic properties of the designed system were based on itsreactivity to Pyrazinamide was effective. Also, drug absorption on this structure is an exothermic process,and the calculated absorption energy for the drug on the nanoparticle surface was -۱۸/۰۶ kcal/mol.Conclusion: According to the results of this research, the investigated nanoparticle is introduced as agood candidate for the drug carrier of pyrazinamide in the drug delivery system

کلیدواژه ها:

Drug delivery system ، Exothermic process ، Nanotechnology ، Pyrazinamide