Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

Abstract 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.