ArticleInternational journal of molecular sciences2020
Theoretical Insight into the Interaction between Chloramphenicol and Functional Monomer (Methacrylic Acid) in Molecularly Imprinted Polymers.
Article in International journal of molecular sciences, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed, 64 citations in OpenAlex.
- Molecularly imprinted polymers for illicit drug detection: A review of computational and synthesis methods.Talanta · 2025Review
- Exploring Monomer-Amino Acid Interactions in Mimicking Mips for PSA Detection-Using the Novel MBASM Approach.Journal of computational chemistry · 2025Article
- Preparation of Temperature-Sensitive Molecularly Imprinted Cryogel for Specific Recognition of Proteins.ACS omega · 2025Article
- Exploring the effects of mono-bromination on hole-electron transport and distribution in dibenzofuran and dibenzothiophene isomers: a first-principles study.Journal of molecular modeling · 2024Article
- A perception into binary and ternary copper (II) complexes: synthesis, characterization, DFT modeling, antimicrobial activity, protein binding screen, and amino acid interaction.BMC chemistry · 2023Article
- Fabrication of a Lactate-Specific Molecularly Imprinted Polymer toward Disease Detection.ACS omega · 2023Article
- Non-Covalent Interactions in Polymers.Polymers · 2023Article
- Study of the Preparation and Properties of Chrysin Binary Functional Monomer Molecularly Imprinted Polymers.Polymers · 2022Article
- Article
- The Physical Chemistry and Chemical Physics (PCCP) Section of theInternational journal of molecular sciences · 2021Article
- Application of Molecularly Imprinted Polymers in the Analysis of Waters and Wastewaters.Molecules (Basel, Switzerland) · 2021Review
- Factors Affecting Preparation of Molecularly Imprinted Polymer and Methods on Finding Template-Monomer Interaction as the Key of Selective Properties of the Materials.Molecules (Basel, Switzerland) · 2021Review
- The Use of Computational Methods for the Development of Molecularly Imprinted Polymers.Polymers · 2021Review
- A Review on Molecularly Imprinted Polymers Preparation by Computational Simulation-Aided Methods.Polymers · 2021Review
- An Update on Molecularly Imprinted Polymer Design through a Computational Approach to Produce Molecular Recognition Material with Enhanced Analytical Performance.Molecules (Basel, Switzerland) · 2021Review
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
Abstract
Molecular imprinting technology is a promising method for detecting chloramphenicol (CAP), a broad-spectrum antibiotic with potential toxicity to humans, in animal-derived foods. This work aimed to investigate the interactions between the CAP as a template and functional monomers required for synthesizing efficient molecularly imprinted polymers for recognition and isolation of CAP based on density functional theory. The most suitable monomer, methacrylic acid (MAA), was determined based on interaction energies and Gibbs free energy changes. Further, the reaction sites of CAP and MAA was predicted through the frontier molecular orbitals and molecular electrostatic potentials. Atoms in molecules topology analysis and non-covalent interactions reduced density gradient were applied to investigate different types of non-covalent and inter-atomic interactions. The simulation results showed that CAP was the main electron donor, while MAA was the main electron acceptor. Moreover, the CAP-MAA complex simultaneously involved N-H···O and C=O···H double hydrogen bonds, where the strength of the latter was greater than that of the former. The existence of hydrogen bonds was also confirmed by theoretical and experimental hydrogen nuclear magnetic resonance and Fourier transform infrared spectroscopic analyses. This research can act as an important reference for intermolecular interactions and provide strong theoretical guidance regarding CAP in the synthesis of molecularly imprinted polymers.
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