Rational computational design for the development of andrographolide molecularly imprinted polymer

Krishnan, Hemavathi; Islam, A.K.M. Shafiqul; Hamzah, Zainab; Ahmad, Mardiana Idayu

doi:10.1063/1.5005416

Cited by 12 publications

(9 citation statements)

References 22 publications

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“…29 The main consideration in MIP synthesis is the formation of a stable complex which is expressed by the low energy of the SLX-FM interaction. 30 To find the best FM interaction with SLX, the template-FM complexes were optimized using the PM3 method with SCF at RHF level. The PM3 method was chosen because it is very fast, applicable to large molecules and give accurate result for simulating intra-and intermolecular interactions.…”

Section: Computational Selection Of Fmsmentioning

confidence: 99%

Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

Suryana

Mutakin

Rosandi

et al. 2021

Polymers for Advanced Techs

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A molecular imprinted polymer (MIP) was computationally designed and synthesized for the selective extraction of salmeterol xinafoate (SLX) from human serum. In this study, semi-empirical PM3 calculations were used to find a suitable functional monomer (FM), the ratio of template (T) to FM, and types of crosslinkers. MIPs were synthesized with 2-hydroxyethyl methacrylate (HEMA) with T:FM mol ratios of 1:6 and 1:4 and ethylene glycol dimethacrylate (EGDMA) or trimethylolpropane trimethacrylate (TRIM) as a crosslinker. On the basis of computational and experimental results, HEMA and TRIM in the mol ratio 1:6 of T-FM (MIP3) were found to be the best choices of FM and crosslinker, respectively. These polymers were then used as a selective sorbent to develop a molecularly imprinted solid-phase extraction procedure followed by high performance liquid chromatography with UV detection for the determination of SLX in serum. The extraction ability of MIP3 was excellent with a recovery of 92.17% ± 2.66% of SLX in spiked serum, and 91.15% ± 1.12% when SLX was spiked as a mixture with another analogous structure. By comparing the performance of the synthesized sorbent with a C-18 cartridge with a recovery of 79.11% ± 2.96%, it was determined that MIP had better performance over the latter. On the basis of these results, the imprinted receptor MIPs, especially MIP 3, can be applied for the direct extraction of SLX in clinical analysis.

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Section: Computational Selection Of Fmsmentioning

confidence: 99%

Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

Suryana

Mutakin

Rosandi

et al. 2021

Polymers for Advanced Techs

View full text Add to dashboard Cite

show abstract

“…The total root-mean-square gradient (RMS-gradient) was close to zero. 35 The subtle vibrational frequency ensures the structure is stable and allows Gibbs free binding energy calculation. The difference in Gibbs free binding energy (ΔG) during complex formation was calculated using the following equation 36,37 :…”

Section: Computational Design Of Mipmentioning

confidence: 99%

Design, synthesis, and characterization of molecularly imprinted solid phase extraction for alpha Mangostin analysis in blood sample

Rachmawati,

Hasanah,

Muttaqin

et al. 2024

Polymers for Advanced Techs

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Low levels of α‐mangostin (AM) in biological fluids require adequate sample preparation to be analyzed. Molecularly imprinted polymers can serve as sorbents in solid phase extraction, enabling concentration and extraction of α‐mangostin from complex matrices, such as biological fluids. To date, there are no molecular imprinted polymers for the analysis of α‐mangostin in biological fluids. In this study, AM molecular imprinted polymer (MIP) was designed using molecular modeling, molecular dynamic simulations, and prepared by bulk polymerization and suspension polymerization methods. The geometry optimization results showed that acrylamide (AAM) monomer forms the most stable complex with AM at the pre‐polymerization with the most negative Gibbs free energy (ΔG) of −6.91818 Kcal/mol. Radial distribution function (RDF) in molecular dynamics simulation of AM:AAM:ethylene glycol dimethacrylate (EGDMA) with mol ratio 1:4:20 shows the complex with the best composition through the formation of four stable hydrogen bonds. Based on the experimental results, molecularly imprinted polymers in suspension exhibit better characteristics, selectivity, and adsorption capacity than in bulk. The suspension polymerization method showed a high recovery (85.88% ± 2.5), which was higher than C18 SPE cartridge (24.19% ± 1.47). Hence, it can be concluded that the MIPs from MD simulations were accessible and could be used in practice, such as in the separation and detection of AM in blood serum.

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“…Functional monomers can be selected depending on the size of the ∆E [ 97 ]. The formation of the complex will be more stable as the binding energy value decreases; the lower the value of the binding energy, indicated by the negative ∆E value, the more likely the complex formed will exist in its complex form [ 99 , 100 , 101 ]. ∆E can also be used to determine the extent of the reaction, while ∆G is used to determine the spontaneity of the reaction [ 97 ].…”

Section: Analysis Of Template-monomer Functional Interactionsmentioning

confidence: 99%

Factors Affecting Preparation of Molecularly Imprinted Polymer and Methods on Finding Template-Monomer Interaction as the Key of Selective Properties of the Materials

et al. 2021

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Molecular imprinting is a technique for creating artificial recognition sites on polymer matrices that complement the template in terms of size, shape, and spatial arrangement of functional groups. The main advantage of Molecularly Imprinted Polymers (MIP) as the polymer for use with a molecular imprinting technique is that they have high selectivity and affinity for the target molecules used in the molding process. The components of a Molecularly Imprinted Polymer are template, functional monomer, cross-linker, solvent, and initiator. Many things determine the success of a Molecularly Imprinted Polymer, but the Molecularly Imprinted Polymer component and the interaction between template-monomers are the most critical factors. This review will discuss how to find the interaction between template and monomer in Molecularly Imprinted Polymer before polymerization and after polymerization and choose the suitable component for MIP development. Computer simulation, UV-Vis spectroscopy, Fourier Transform Infrared Spectroscopy (FTIR), Proton-Nuclear Magnetic Resonance (1H-NMR) are generally used to determine the type and strength of intermolecular interaction on pre-polymerization stage. In turn, Suspended State Saturation Transfer Difference High Resolution/Magic Angle Spinning (STD HR/MAS) NMR, Raman Spectroscopy, and Surface-Enhanced Raman Scattering (SERS) and Fluorescence Spectroscopy are used to detect chemical interaction after polymerization. Hydrogen bonding is the type of interaction that is becoming a focus to find on all methods as this interaction strongly contributes to the affinity of molecularly imprinted polymers (MIPs).

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Rational computational design for the development of andrographolide molecularly imprinted polymer

Cited by 12 publications

References 22 publications

Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

Rational design of salmeterol xinafoate imprinted polymer through computational method: Functional monomer and crosslinker selection

Design, synthesis, and characterization of molecularly imprinted solid phase extraction for alpha Mangostin analysis in blood sample

Factors Affecting Preparation of Molecularly Imprinted Polymer and Methods on Finding Template-Monomer Interaction as the Key of Selective Properties of the Materials

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