On the Influence of Crosslinker on Template Complexation in Molecularly Imprinted Polymers: A Computational Study of Prepolymerization Mixture Events with Correlations to Template-Polymer Recognition Behavior and NMR Spectroscopic Studies

International Journal of Molecular Sciences

Siamak Shoravi¹  Gustaf D. Olsson¹  Björn C. G. Karlsson¹ 

[1] Bioorganic & Biophysical Chemistry Laboratory, Linnæus University Centre for Biomaterials Chemistry, Linnæus University, SE-391 82 Kalmar, Sweden; E-Mails:

关键词: molecular dynamics;    molecular imprinting;    molecularly imprinted polymer;    nuclear magnetic resonance;    propranolol;   

DOI  :  10.3390/ijms150610622

来源: mdpi

【 摘 要 】

Aspects of the molecular-level basis for the function of ethylene glycol dimethacrylate and trimethylolproprane trimethacrylate crosslinked methacrylic acid copolymers molecularly imprinted with (S)-propranolol have been studied using a series of all-component and all-atom molecular dynamics studies of the corresponding prepolymerization systems. The crosslinking agents were observed to contribute to template complexation, and the results were contrasted with previously reported template-recognition behavior of the corresponding polymers. Differences in the extent to which the two crosslinkers interacted with the functional monomer were identified, and correlations were made to polymer-ligand recognition behavior and the results of nuclear magnetic resonance spectroscopic studies studies. This study demonstrates the importance of considering the functional monomer–crosslinker interaction when designing molecularly imprinted polymers, and highlights the often neglected general contribution of crosslinker to determining the nature of molecularly imprinted polymer-template selectivity.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.