Study on monomer functional suitability toward sofosbuvir in molecularly imprinted polymer: In silico and experimental study

Wisnuwardhani, Hilda Aprilia; Ibrahim, Slamet; Mukti, Rino Rakhmata; Damayanti, Sophi

doi:10.1016/j.jcomc.2023.100405

Composites Part C: Open Access

2023

DOI: 10.1016/j.jcomc.2023.100405

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Study on monomer functional suitability toward sofosbuvir in molecularly imprinted polymer: In silico and experimental study

Hilda Aprilia Wisnuwardhani,

Slamet Ibrahim,

Rino Rakhmata Mukti

et al.

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2024

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Cited by 2 publications

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Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Mohsenzadeh,

Ratautaite,

Brazys

et al. 2024

WIREs Comput Mol Sci

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This paper focuses on the computationally assisted design of molecularly imprinted polymers (MIP), emphasizing the selected strategies and chosen methods of approach. In summary, this paper provides an overview of the MIP fabrication procedure, focusing on key factors and challenges, where the fabrication of MIP includes a step‐by‐step process with extensive experimental procedures. This brings challenges in optimizing experimental conditions, such as the selection of monomer, cross‐linker, and their relevant molar ratios to the template and solvent. Next, the principles of computational methods are elucidated to explore their potential applicability in solving the challenges. The computational approach can tackle the problems and optimize the MIP's design. Finally, the atomistic, quantum mechanical (QM), and combined methods in the recent research studies are overviewed with stress on strategies, analyses, and results. It is demonstrated that optimization of pre‐polymerization mixture by employing simulations significantly reduces the trial‐and‐error experiments. Besides, higher selectivity and sensitivity of MIP are observed. The polymerization and resulting binding sites by computational methods are considered. Several models of binding sites are formed and analyzed to assess the affinities representing the sensitivity and selectivity of modeled cavities. Combined QM/atomistic methods showed more flexibility and versatility for realistic modeling with higher accuracy. This methodological advancement aligns with the principles of green chemistry, offering cost‐effective and time‐efficient solutions in MIP design.This article is categorized under: Structure and Mechanism > Molecular Structures Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Interactions

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Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Mohsenzadeh,

Ratautaite,

Brazys

et al. 2024

WIREs Comput Mol Sci

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Activated carbon from green walnut shells as the adsorbent for the solid-phase extraction of indigo carmine from food and textiles

Ozalp,

Oguz,

Soylak

2024

Instrumentation Science & Technology

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Study on monomer functional suitability toward sofosbuvir in molecularly imprinted polymer: In silico and experimental study

Cited by 2 publications

References 48 publications

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches

Activated carbon from green walnut shells as the adsorbent for the solid-phase extraction of indigo carmine from food and textiles

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