IN SILICO STUDY OF INULIN BASED ORAL INSULIN DELIVERY SYSTEM

• Main Author: Reza Alfonsing, Muhammad
• Format: Final Project
• Language: Indonesia
• Subjects: Kimia
• Online Access: https://digilib.itb.ac.id/gdl/view/49587
• Institution: Institut Teknologi Bandung

The development of oral insulin as an alternative treatment for Diabetes Mellitus type I is constrained by the low bioavailability of oral insulin (less than 1%). To maintain the stability of oral insulin, it is necessary to design a drug delivery system that is able to protect the insulin structure. In this study, a study was carried out using a molecular dynamics simulation approach to insulin with an inulin-based delivery system. The simulation was carried out on the GROMACS-2018-quad software using the GROMOS96 54a7 force field. The insulin-water-inulin system is made by mixing the inulin polymer that has been made with the help of ATB (Automated Topology Builder) randomly in solvated analogue inulin on a box. Insulin-water system that went through the same treatment also has been made for comparison. The system is calibrated in an NVT and NPT ensemble with temperature settings at 310 K and a pressure of 1 atm. The non binding interaction was calculated with a threshold of 1.0 nm and the simulation was carried out for 200 ns by keeping temperature and pressure constant using the V-rescale and Parinello-Rahman algorithms. Then performed analysis of the radius of gyration, RMSD, RMSF, and RDF on the system and visual analysis with the help of PyMol and VMD software to check the stability of the insulin structure and the interaction between inulin and insulin so that it can be seen whether inulin can be a good delivery system for oral insulin.