Optimization of MIP performance through quantum chemical methods

3 Optimization of MIP performance through quantum chemical methods 

The reports of MIP-design protocols utilizing quantum chemical methods, i.e., semi-empirical, ah initio and DFT are becoming increasingly common in the design and evaluation of MIPs, in particular for studies of the MIP prepolymerization stage [Nicholls et al., 2009]. 

MIPs were computationally designed to achieve high selectivity toward methocarbamol, an active muscle relaxant [Gholivand and Khodadadian, 2011]. A virtual library consisting of 18 functional 

Ahmadi et al. used MlPs as a selective sorbent for extraction of 3,4-methylene dioxymethamphetamine [MDMA], a strong central nervous system stimulant from plasma samples [Ahmadi et al., 2011]. Ab initio calculations were used to measure AE of template-monomer complexes on Gaussian 03 software utilizing B3LYP/6-31-G[d,p] basis set. The MDMA interacted more strongly with methacrylic acid [MAA] in comparison to other functional monomers and the MAA-based MlPs, was used for the cleanup of MDMA from human plasma with the sufficient accuracy and precision. 

Ab initio method was used for synthesis of MlPs for furosemide, which is a potent diuretic drug [Bagher et al., 2010]. The AE values were calculated through HF/6-31G[d]. The furosemide interacted more strongly with acrylamide [AAm] in comparison with other functional monomers. Using AAM-based MlPs, a MISPE procedure was developed for the cleanup of furosemide with sufficient accuracy and precision for trace analysis in plasma samples. 

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