MOLECULAR DYNAMICS SIMULATION STUDY ON THE APPLICATION OF MESOPOROUS SILICA NANOPARTICLE AS ORAL INSULIN CARRIER SYSTEM

• Main Author: Puspha Lestari, Yusni
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/56847
• Institution: Institut Teknologi Bandung

Until now, the most common way of using insulin in diabetics is through injections or infusions. The use of insulin with a syringe in the subcutaneous tissue can cause side effects such as lipoatrophy and lipohypertrophy, so the use of insulin orally can be an alternative. Oral administration of insulin is the easiest way for the patient and most closely resembles insulin administration physiologically. However, the digestive tract ecosystem is not an ideal condition for proteins such as insulin, so an effective carrier is needed to transport insulin to the bloodstream through the digestive tract. The material used as a drug carrier in this research is mesoporous silica nanoparticles. This study uses insulin coordinates in the form of a 3i40 pdb file. Molecular dynamics simulations were carried out using the GROMACS software. The molecular dynamics simulation is carried out in four stages, namely: energy minimization, equilibration, annealing and production run. At each stage, the simulation uses the Particle Mesh Ewald method to calculate electrostatic interactions with a cutoff distance of 1 nm, and van der Waals interactions (vdW) also with a cutoff of 1 nm. The energy of the system is minimized to the lowest value with a maximum force of less than 100 kJ/mol. Then, the system was equilibrated for 100 ps with positional constraint on the peptide, temperature control by v-rescale method, pressure control using Berendsen algorithm. Additional equilibration was performed to release the positional constraint on the peptide. To achieve this, the system temperature is slowly increased from 50 K to 300 K for 0.5 ns. Based on the value of rmsd, rmsf, secondary structure, surface area accessed by solvent, radius of gyration, and radial distribution function, the results of molecular dynamics simulations show that insulin in mesoporous silica nanoparticles does not undergo significant conformational changes.