Computer aided-molecular design and synthesis of a high selective molecularly imprinted polymer for solid-phase extraction of furosemide from human plasma

Design of a New Molecularly Imprinted Polymer Selective for Hydrochlorothiazide Based on Theoretical Predictions Using Gibbs Free Energy

“…This observation was consistent because the solvation of the different species also involved intermolecular interactions of the same nature as the monomer-template; therefore, the solvent acted as a competitor in the complex formation. 12 The data verified that the Gibbs energy decreased (i.e., became more negative) as the solvent dielectric constant decreased (Table 2). Additionally, the data showed that the FM that resulted in the highest energy of interaction with the template was AAM, while the FM with the lowest energy of interaction was ALLY, regardless of the solvent characteristics.…”

“…The most appropriate criterion to evaluate the spontaneity of a process is described by the Gibbs free energy. Nonetheless, some authors have preferred to use the ab initio 12 or Hartree-Fock electronic energies. In a previous work, we used a novel computational approach based on the calculation of the Gibbs free energy to predict the optimal conditions to prepare a MIP for fenitrothion, the results of which were validated by an experimental approach.…”

“…12, 2016 solvent among a set of reagents traditionally used in the formulation of a non-covalent MIP. [12][13][14][15][16][17] Until recently, molecular modeling has been used predominantly to study the interaction of the template with the FM and its influence on molecular recognition by the MIP. Only few papers reported in the literature have considered the effect of the solvent.…”

“…Reports have shown that methods such as the polarizable continuum model (PCM) provide the possibility of including solvent effects on energy calculations of complexes in pre-polymerization mixtures. 12,13,18 This solvent effect is approximated by placing the system into a cavity with a surface that is polarizable in accordance with the dielectric constant of the patterned solvent. 18 The aim of this study was to develop a MIP for the determination of hydrochlorothiazide (HCTZ), a thiazide diuretic widely employed as a first-line therapy for hypertension, either alone or in combination with other antihypertensive medications.…”

Determination of 16 polycyclic aromatic hydrocarbons in seawater using molecularly imprinted solid-phase extraction coupled with gas chromatography-mass spectrometry

“…The configurations of the angle type (Fl and Phe) and line type (Ant) were optimized, resulting in the lowest energy, by using Hartree-Fock (HF) method with 6-31G basis set [38]. As shown in Fig.…”