GRAPHENE QUANTUM DOT (GQD) MODIFICATION THROUGH DOPING TECHNIQUE AS DRUG DELIVERY SYSTEM IN CANCER

• Main Author: Rahma Amelia, Silmi
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/86935
• Institution: Institut Teknologi Bandung

Cancer is the second fatal disease in the world, yet chemotherapy is often less effective and causes harmful side effects. Drug delivery systems were developed to reduce these side effects. The unique properties of graphene quantum dot (GQD) have led it to be one of the candidates for drug delivery system. In this study, the structure of GQD was modified by adding nitrogen dopants. The influence of dopant position and edge configuration type was identified through density function theory (DFT) method with B97-3C functional theory. All optimized GQD structures were planar, except zigzag pyrolic (Zpyro), armchair pyrol (Apyro) and armchair graphitic (Agraph), and did not cause structural damage to 5-Fluorouracil (5FU) as a cancer drug after the docking process. ESP analysis displays the N atoms on Zpyri and Apyro are the most reactive, while Zpyro, Zgraph, Apyro, and Zgraph have reduced reactivity. The adsorption energies for Zpyrol-5FU and Apyrol-5FU complexes were -13.428 and -15.576 kcal/mol, respectively, with negative thermodynamic parameters (?G, ?H, and ?S) so that the reaction was spontaneous and exothermic. The decrease in band gap (Eg) value after complexation from 3.812 eV to 1 - 2.5 eV indicates an increase in electrical conductivity in the complex structure compared to the free 5FU molecule. The higher value of dipole moment occurred in Zpyro-5FU, Zgraph-5FU, and Apyri-5FU complexes so that the predicted solubility increases. Van der Waals interaction between 5FU drug and GQD carrier was detected from the results of NBO, NCI, and QTAIM analysis. FTIR and UV-Vis spectra analysis were also shown in this study. Thus, of the eight GQDs analyzed, Zpyro and Apyro were the carriers that showed the most potential to be used as targeted drug delivery systems.