Molecularly imprinted polymer (MIP) computational design is expected to become a routine technique prior to synthesis to produce polymers with high affinity and selectivity towards target molecules. Furthermore, using these simulations reduces the cost of optimizing polymerization composition. There are several computational methods used in MIP fabrication and each requires a comprehensive study in order to select a process with results that are most similar to properties exhibited by polymers synthesized through laboratory experiments. Until now, no review has linked computational strategies with experimental results, which are needed to determine the method that is most appropriate for use in designing MIP with high molecular recognition. This review will present an update of the computational approaches started from 2016 until now on quantum mechanics, molecular mechanics and molecular dynamics that have been widely used. It will also discuss the linear correlation between computational results and the polymer performance tests through laboratory experiments to examine to what extent these methods can be relied upon to obtain polymers with high molecular recognition. Based on the literature search, density functional theory (DFT) with various hybrid functions and basis sets is most often used as a theoretical method to provide a shorter MIP manufacturing process as well as good analytical performance as recognition material.

A molecular imprinted polymer (MIP) was computationally designed and synthesized for the selective extraction of salmeterol xinafoate (SLX) from human serum. In this study, semi-empirical PM3 calculations were used to find a suitable functional monomer (FM), the ratio of template (T) to FM, and types of crosslinkers. MIPs were synthesized with 2-hydroxyethyl methacrylate (HEMA) with T:FM mol ratios of 1:6 and 1:4 and ethylene glycol dimethacrylate (EGDMA) or trimethylolpropane trimethacrylate (TRIM) as a crosslinker. On the basis of computational and experimental results, HEMA and TRIM in the mol ratio 1:6 of T-FM (MIP3) were found to be the best choices of FM and crosslinker, respectively. These polymers were then used as a selective sorbent to develop a molecularly imprinted solid-phase extraction procedure followed by high performance liquid chromatography with UV detection for the determination of SLX in serum. The extraction ability of MIP3 was excellent with a recovery of 92.17% ± 2.66% of SLX in spiked serum, and 91.15% ± 1.12% when SLX was spiked as a mixture with another analogous structure. By comparing the performance of the synthesized sorbent with a C-18 cartridge with a recovery of 79.11% ± 2.96%, it was determined that MIP had better performance over the latter. On the basis of these results, the imprinted receptor MIPs, especially MIP 3, can be applied for the direct extraction of SLX in clinical analysis.

Abstrak Antibacterial Activity Of Five Plant Ethanol Extract Against Staphylococcus Epidermidis Bacteria With Microdilution M7 -A6CLSI Method AbstractThe antibacterial activity of Leucaena leucocephala, Camellia sinensis, Psidium guajava L, Anredera cordifolia (Ten.) Steenis and Solanum nigrum L. leafs ethanol extract against Staphylococcus epidermidis using microdillution method has been studied. Using microdillution method with tetracycline, chloramfenicol and amoxicillin as antibiotic reference. Leucaena leucocephala, Camellia sinensis and Psidium guajava L. leafs ethanol extract had activity to inhibit bacteria. And the other leafs ethanol extract had unsignificant activity againts bacteria. The Minimum Inhibitory Concentration (MIC) of Leucaena leucocephala leafs ethanol extract againts Staphylococcus epidermidis were 62,5 µg/ml. The Minimum Bactericidal Concentration (MBC) of Camellia sinensis and Psidium guajava L were 125 µg/ ml.