EXPLORATION OF THE INULIN POTENTIAL AS A TARGETED DRUG DELIVERY SYSTEM IN CANCER THERAPY: DFT INVESTIGATION AND MOLECULAR DYNAMICS SIMULATION

• Main Author: Andrew Sudijanto, Jason
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/81374
• Institution: Institut Teknologi Bandung

According to World Health Organization (WHO) data, cancer is a fatal disease. Chemotherapy, which many people rely on for treatment, has various negative effects that are dangerous to normal cells. A potential treatment for this problem is the development of a drug delivery system. Density functional theory (DFT) was used in this study to thoroughly investigate the potential of inulin as a drug delivery agent for 5-fluorouracil (5FU). The binding energy resulting from the docking of 5FU into inulin was 13.22 kJ/mol. The structures of inulin, 5FU, and the In-5FU complex were optimized. The In5FU complex has been shown to have a highly stable structure. By reviewing the ?H and ?G values, it was found that In-5FU is an exothermic and non-spontaneous process at 287 K. Additionally, non-covalent interactions were described and simulated as part of the complicated stabilizing process using NBO, NCI-RDG, and IGMH studies. Charge decomposition analysis (CDA) was used to learn more about the charge-transfer process. ?EELEC contributed significantly to the stabilized structure based on ALMO-EDA analysis. The calculations in the excited state showed a 67.12 nm redshift in the ?max of the In-5FU complex in the solvent phase. In conclusion, the analyses revealed that inulin is a good transporter for delivering 5FU to certain areas within cancer sites.