IN SILICO STUDY OF PANTOPRAZOLE MOLECULARLY IMPRINTED POLYMER (MIP) SYNTHESIS

• Main Author: Rossa Sekarwangi, Maria
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/82658
• Institution: Institut Teknologi Bandung

Gastritis is one of the most common diseases in developing countries and one of the treatments for this disease is pantoprazole. In order to improve the effectivity of pantoprazole, it can be prepared as a Molecularly Imprinted Polymer (MIP) which has excellent selectivity and specificity toward its template molecule and durability. Optimization of MIP was conducted by in silico study in determining the most suitable functional monomer and the molar ratio of the template molecule and the functional monomer complex. This study was performed using Gaussview 5.0.8 and Gaussian092. A semiempirical method, PM6, was used in all calculations in this study. The functional monomers considered in this study are methacrylic acid (MAA), methacrylamide (MAAM), and 4-vinylpyridine (4-VP). There were 10 different molar ratios ranging from 1:1 to 1:10 that were calculated for MAA and MAAM, while there was only a 1:1 molar ratio for 4-VP. The evaluation to study the complex is being conducted towards the complexation energy, energy gap (Eg), chemical potential (µ), chemical hardness (?), and stabilization energy. Based on the analysis, MIP complex which exhibited the lowest complexation energy (174,708 kJ/mol) and µ (-0,186 eV) is pantoprazole-MAA with a 1:7 ratio. In addition, pantorazole-MAA 1:7 complex also exhibited the highest Eg and ? which are 0,308 eV for Eg and 0,154 eV for ?. In conclusion, the most suitable functional monomer in this study is MAA and the best ratio for the complex is 1:7.