Molecularly imprinted polymer (MIP) for sulfanilamide (SN) sensing is prepared through in‐situ electropolymerization of pyrrole (Py) on pencil graphite electrode (PGE). Computational study using density functional theory with B3LYP level is performed to analyze and evaluate the template‐monomer geometry. Among the various functional monomers studied pyrrole is found to have the highest binding interaction energy with SN and it is chosen as a functional monomer. Electropolymerization of pyrrole in the presence of SN on PGE is carried out using cyclic voltammetry. Structural morphology of the imprinted polymer is characterized by field emission scanning electron microscopy (FESEM) studies. Quantitative measurements of MIP based SN detection are performed by using cyclic voltammetry and differential pulse voltammetry studies. Several important kinetic parameters influencing the performance of SN sensor such as limit of detection, linear concentration range and sensitivity etc. are determined and analyzed. Under the optimized conditions, MIP based SN sensor proposed in this work has a very low detection limit of 2.0×10−8 M (S/N=3) and possesses two linear ranges from 5.0×10−8 to 1.1×10−6 M and 1.1×10−6 to 48×10−6 M with a sensitivity value of 1.158 and 0.012 µA/µM respectively. This particular sensor shows a good selectivity towards SN in presence of potential other structural analogue interferences namely sulfamethaxazole, sulfathiazole and sulfadiazine. Furthermore, the fabricated sensor is successfully applied to quantitatively determine and analyze SN present in spiked human serum and ground water samples.

Molecularly imprinted polymer (MIP) for uric acid (UA) was synthesized by thermal polymerization using acrylic acid (AA) as functional monomer, ethylene glycol dimethacrylate (EGDMA) as cross linker and 2,2′‐azobis(2‐isobutyro) nitrile (AIBN) as initiator. The noncovalent interactions involved in four possible conformations of pre‐polymer complex were computationally studied by density functional theory. The hydrogen bond formation between UA and AA was confirmed by Fourier transform infrared (FTIR) spectrum of the MIP before extraction of UA. After extraction of the template, the molecularly imprinted polymer based carbon paste electrode (MIPCPE) was fabricated under optimized conditions. A significant enhancement in the electrocatalytic oxidation of UA was found at MIPCPE. The electrochemical behavior of sensor was investigated by cyclic voltammetry (CV) and differential pulse adsorptive stripping voltammetry (DPAdSV). The electrochemical impedance spectroscopy (EIS) studies revealed less charge transfer resistance (Rct) at MIPCPE than NIPCPE. Under optimized conditions, calibration curve was obtained with a linearity range of 0.5 µM to 100 µM and the limit of detection was 0.1 µM. The sensor showed good selectivity towards UA in the presence of interferents and was successfully applied for the determination of UA in spiked serum samples.

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Pindolol (PDL) is a potent and specific adrenoreceptor blocking agent. It is widely used in the treatment of hypertension, cardiac arrhythmia and angina pectoris. Molecularly imprinted polymers (MIPs) are synthetic receptors having potential applications in drug delivery systems and devices such as diagnostic sensors. In the present work, ab initio quantum mechanical simulations and computational screening were used to identify functional monomer having best interactions with PDL. A virtual library of 16 functional monomers was built and the possible minimum energy conformation of the monomers and PDL were calculated using Hartree-Fock (HF) method for the synthesis of PDL imprinted polymer. The interaction energy between functional monomer and the template were corrected by means of basis set superposition error (BSSE) in all pre-polymerization complexes. The hydrogen bonding between PDL and functional monomer was evaluated by changes in bond lengths before and after complex formation. The virtual template-monomer complex with highest interaction energy is more stable during the polymerization and leads to high selectivity and specificity toward the template. The interaction energy of PDL was found to be the highest with itaconic acid followed by 4-vinyl pyridine and least with acrylonitrile. Taking a spectroscopic viewpoint, results obtained from analysis of the harmonic infrared spectrum were examined. Red and blue shifts related to the stretching frequencies of either donors or acceptors of protons were identified and compared experimentally. Stoichiometric mole ratio of template to functional monomer was optimized and confirmed by UV visible spectra titrations. The theoretical results were correlated by evaluation of binding parameters of MIPs. The experimental binding results were in good agreement with theoretical computations.