Computational Assisted-Molecular Imprinted Polymer Design for Magnetic Solid Phase Extraction of Pinostrobin from Krachai

Abstract

The Covid-19 pandemic is driving the use of herbal extracts to treat early stages of Covid-19 symptoms, particularly in light of the increased demand for Krachai (Boesenbergia rotunda (L.) Mansf.) with significant pharmacological properties. However, the relevance of establishing extract methods is still necessary for Krachai standardization at an industrial level for continued industrial development of food and health products. The purpose of this work was to develop a unique solid phase extraction with particular recognition produced by imprinting technology on the suface of Fe3O4 nanoparticles that may enable selective absorption of pinostrobin, an active ingredient in Krachai. Pre-polymerization procedure of molecularly imprinted polymer (MIP) nanoparticles specific to pinostrobin was critical to computational aided-design MIP nanoparticles in this preliminary study. The molecular modeling interactions between two mixed functional monomers, methacrylic acid and vinylpyridine, in the presence of pinostrobin, a printed molecule were used by Hyperchem 7.5 software package. The complex was built and simulated in various ratios of template and functional monomer conformations in order to geometrically optimize it to the lowest energy state in the gas phase. The estimated free binding energies of each conformation were calculated using the semi-empirical PM3 simulation method. The results showed that interactions with the ratio of 1:2:2 (pinostrobin: methacrylic acid: vinylpyridine) had the maximized free binding energy when compared to interactions with other ratios. Additionally, the FT-IR approach was used to characterize the supporting nanoparticles for the surface coating of the optimized MIPs.