IN-SILICO STUDY OF MOLECULARLY-IMPRINTED POLYMERS (MIP) PROBENECID

• Main Author: Giustino, Immanuel
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/74228
• Institution: Institut Teknologi Bandung

Molecularly Imprinted Polymers (MIPs) are a class of molecules that exhibit specific recognition and efficient separation capabilities towards their template molecules (TM). In the synthesis of MIPs, several factors play a crucial role in achieving successful and high?performance MIPs. In this research, computational studies were conducted to determine the most suitable functional monomer (FM) for probenecid, optimize the molar ratio for each FM, and identify the most appropriate solvent for probenecid MIP synthesis. The calculations were performed using Gaussian09W software for computational calculations and Gaussview 5.0.8 for chemical structure visualization and arrangement. The DFT B3LYP method with a 6?31G basis set was employed for the MIP synthesis with probenecid as the TM, which was doped into the polymer matrix. The tested FMs included methacrylic acid (MAA), acrylic acid (AA), acrylamide (ACM), and 4?Vinylpyridine (4VP). Six different molar ratios ranging from 1:1 to 1:6 were investigated for MAA, ACM, and AA, while a 1:1 molar ratio was used for 4VP. The effect of solvents was also examined, including acetonitrile, diethyl ether, acetone, chloroform, and tetrahydrofuran (THF). Based on the energy calculations of each complex in the gas phase, it was determined that the MIP complex with the lowest energy was the PBC?4VP 1:1 complex, with a complexation energy (?E) of ?400.925 kJ/mol. Subsequently, the nine complexes with the lowest energies were further analyzed to study the solvent effects. Diethyl ether was found to be the most suitable solvent for the PBC MIP synthesis, as it provided the lowest average energy for all the complexes, amounting to ?416.1329 kJ/mol.