Molecular Dynamic Study of Mechanism Underlying Nature of Molecular Recognition and the Role of Crosslinker in the Synthesis of Salmeterol-Targeting Molecularly Imprinted Polymer for Analysis of Salmeterol Xinafoate in Biological Fluid

Abstract

The rational preparation of molecularly imprinted polymers (MIPs) in order to have selective extraction of salmeterol xinafoate (SLX) from serum was studied. SLX is an acting β-adrenergic receptor agonist used in the treatment of asthma and has an athletic performance-enhancing effect. Molecular dynamics were used for the simulation of the SLX-imprinted pre-polymerization system, to determine the stability of the system. The computational simulation showed that SLX as a template, 4-hydroxyethyl methacrylate (HEMA) as a monomer, and trimethylolpropane trimethacrylate (TRIM) as a crosslinker in mol ratio of 1:6:20 had the strongest interaction in terms of the radial distribution functional. To validate the computational result, four polymers were synthesized using the precipitation polymerization method, and MIP with composition and ratio corresponding with the system with the strongest interaction as an MD simulation result showed the best performance, with a recovery of 96.59 ± 2.24% of SLX in spiked serum and 92.25 ± 1.12% when SLX was spiked with another analogue structure. Compared with the standard solid phase extraction sorbent C-18, which had a recovery of 79.11 ± 2.96%, the MIP showed better performance. The harmony between the simulation and experimental results illustrates that the molecular dynamic simulations had a significant role in the study and development of the MIPs for analysis of SLX in biological fluid.

Preparation of Molecularly Imprinted Cysteine Modified Zinc Sulfide Quantum Dots Based Sensor for Rapid Detection of Dopamine Hydrochloride

“…MIPs prepared by SMIT method have formed more binding sites during the imprinting process, which facilitated rebinding template molecules and high adsorption capacity. It is an ideal approach to solve the problems of slow mass transfer, difficult to elute template molecules, and low imprinting efficiency of the traditional imprinted polymer [30][31][32].…”

Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation

“…Computational molecular modeling is often combined with experiments to describe and predict possible MIP structures assembled for the recognition of small molecules [ 21 , 22 , 23 , 24 , 25 , 26 , 27 ]. Indeed, it was capable of providing a wealth of valuable data during the optimization of the recognition process, suggesting preferential routes to the synthesis process.…”