Synthesis, evaluation of drug delivery potential, and the quantum chemical investigation on a molecular imprinted polymer for quetiapine antipsychotic; a joint experimental and density functional theory study

Abstract

In this project, the quetiapine drug was used as the template for synthesis of a molecular imprinted polymer (MIP). The polymerization approach for preparation of this composite was precipitation, where methacrylic acid (MAA), ethylene glycol dimethacrylate (EGDMA), and 2,2-azobisissobutyronitrile (AIBN) were used as the functional monomer, the cross-linker, and the initiator, respectively. Scanning electron microscopy (SEM) showed that the diameter of the nanoparticles is about 70 nm. The adsorption rates of quetiapine to the MIP host were evaluated at different pHs, and the results showed that the highest adsorption values were obtained at pH = 7. Moreover, the kinetics of the adsorption process was detected to follow the Langmuir isotherm (R2 = 0.9926) and the pseudo-second-order kinetics (R2 = 0.9937). The results confirmed the high capability of the synthesized MIPs as pharmaceutical carriers for quetiapine. Furthermore, the kinetics of the drug release from the MIP follows the Higuchi model at the pHs of 5.8–6.8 and the Korsmeyer–Peppas model at the pHs of 1.2–5. Finally, in light of the density functional theory (DFT)-based quantum chemical descriptors, the polymer–quetiapine drug complex was designed and investigated. The results showed that there is a strong interaction between the host (polymer) and the guest (drug) due to several hydrogen bonds and other intermolecular (polar) interactions.

Application of the oxycodone templated molecular imprinted polymer in adsorption of the drug from human blood plasma as the real biological environment; a joint experimental and density functional theory study

“…In addition, the solution was purged by the molecular nitrogen atmosphere for about 10 min. Subsequently, the reaction vessel was putted under UV irradiation at 366 nm for 24 h. Finally, the MIP, and NIP were placed to the oven for drying and grinned for further use ( Behnia et al, 2022 ; Hoseini Chehrghani et al, 2022 ).…”

“…Then, by completing the polymerization process, the product is washed for several times to make the MIP free of those template molecules. Thus, the produced MIP is full of free substrates which could be attached to the molecules of the selected drug for further use ( Behnia et al, 2022 ; Hoseini Chehrghani et al, 2022 ). It would be clear that such valuable composition could be applied as a stationary phase for the chromatography columns packing ( Hroboňová and Lomenova, 2018 ), synthesized sorbents ( Hroboňová and Brokešová, 2020 ), nano actuators ( Motaharian et al, 2019 ), biosensors ( Feroz and Vadgama, 2020 ), and also as nano-scale drug release machines ( Wu et al, 2018 ).…”

Current advances in molecularly imprinted polymers and their release mechanisms in drug delivery systems

“…92 These are also used for non-steroidal anti-inflammatory drug removal, [94][95][96] and to recognize toxic drugs such as dipicolinic acid, 97 sarafloxacin, ciprofloxacin, 98 penicillin acid, 99 mycotoxins 100 and quetiapine. 101 Furthermore, the In vitro: pH 7.4: 10% release within 120 h pH 5.5: 30% release within 120 h delivery is that no modification is required for targeting ligands, which avoids any additional grafting steps. For example, Qin Yating et al…”

“…MIP‐based polymers have a wide range of applications in the medicinal field via gene delivery, tissue engineering, 87,88 biosensors, 89‐93 drug carriers, drug separation/enrichment or drug sensing, 86 used in cardiac diagnostics, autoimmune illnesses, and pathogenic microbial infections, 93 inhibit antimicrobial infections, 88 anticancer for example (Mg‐SMSNs/ DOX‐Ce6 @MIPs), 89 MOF@MIP 92 . These are also used for non‐steroidal anti‐inflammatory drug removal, 94‐96 and to recognize toxic drugs such as dipicolinic acid, 97 sarafloxacin, ciprofloxacin, 98 penicillin acid, 99 mycotoxins 100 and quetiapine 101 . Furthermore, the utilization of MIP in the development of in vitro diagnostics (IVD) offers numerous advantages, including their versatility, fast response, precise identification capabilities, simplified development process, and enhanced stability of the bioassays 93 .…”