Supramolecular Self-Assembly Process during Gelation and Crystallization of Cefradine

Ji, Xin; Wang, Jingkang; Wang, Ting; Wang, Na; Li, Xin; Huang, Yanhong; Huang, Xin; Hao, Hongxun

doi:10.1021/acs.iecr.2c03424

Cited by 6 publications

(3 citation statements)

References 55 publications

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“…Density functional theory (DFT) calculations with dispersion correction (D3) are important advances in the attempt to more accurately estimate the energy of intermolecular interactions with low computational cost . This has been a powerful and widely used tool in developing proposals for nucleation mechanisms at the molecular level …”

Section: Introductionmentioning

confidence: 99%

A New Model for Proposing Crystallization Mechanisms at the Molecular Level Based on Energetic and Topological Data of Supramolecular Interactions: An Application to Halogenated Anilines

Teixeira Campos,

Canez Lemos Souza,

André Pires

2024

Crystal Growth & Design

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In this work, a new model for proposing crystallization mechanisms at the molecular level was created, based mainly on theoretical energetic and topological data of intermolecular and supramolecular interactions. Initially, a supramolecular study was conducted on anilines substituted with halogens in the ortho or para positions. All of the compounds had a molecular coordination number equal to 14. In these structures, all the intermolecular interactions were checked and classified, and their robustness was evaluated in terms of energy using density functional theory and their contribution at each contact point using QTAIM theory. The substantial number of interactions considered weaker such as C–H···X, C–H···C, and N–H···C contribute more to stabilizing the cluster than the N–H···N interactions, considered stronger, which have a much smaller number of occurrences. In order to validate the energy data of the intermolecular interactions, lattice energy data (theoretical) and sublimation enthalpy data (experimental) were compared, which revealed an excellent correlation and a notable trend for most of the compounds. Finally, crystallization mechanisms were proposed, starting from the strongest interaction present in the first coordination sphere. Starting from the supramolecular chain (1D) formed, hypotheses were created to approximate these structures in order to determine which one brings greater stability to the system and suggest the formation of supramolecular layers (2D), until a structure with growth in three directions is achieved. All of the compounds required at least four stages to achieve a 3D structure.

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Section: Introductionmentioning

confidence: 99%

A New Model for Proposing Crystallization Mechanisms at the Molecular Level Based on Energetic and Topological Data of Supramolecular Interactions: An Application to Halogenated Anilines

Teixeira Campos,

Canez Lemos Souza,

André Pires

2024

Crystal Growth & Design

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“…Molecular hydrogels with amphipathicity based on carbohydrates, peptides, antibiotics, and nucleotides have been reported extensively, such as lanreotide, ganirelix, d -glucosamine, pamidronate, ibuprofen, and acetaminophen . Furthermore, it has been reported that it is possible to convert almost any type of drug molecule into a hydrogel via suitable structural modification/design or minimal synthetic efforts. , However, most self-delivery systems were derived from structurally modified agents (like salt formation) or in organic solvents. − And the modified therapeutic agents usually carry the risk of reduced efficacy and accompanying biotoxicity, and organic solvents directly involved in assembly are cytotoxic to some extent. Many challenges still need to be overcome, such as modifying drugs to form hydrogels without compromising their bioresorbability, ensuring good stability of the hydrogel, and achieving self-assembly without inducing undesired promiscuous binding or inhibition …”

Section: Introductionmentioning

confidence: 99%

Long-Acting Antibacterial Hydrogels Constructed by Interface-Induced Directional Assembly

Ji,

Wang,

Wang

et al. 2024

ACS Appl. Mater. Interfaces

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Self-assembled supermolecular hydrogels of therapeutic agents without structural modification are of great significance in biomedical applications. Nevertheless, the complex conformations and elusive interactions of therapeutic molecules limit the controlled assembly of hydrogels. Molecules at the interface might have different arrangements and assemblies compared to those in bulk aqueous solution, which could potentially alter the selectivity of supramolecular polymorphs. However, this effect is still not well understood. Here, we demonstrate the interface-induced self-assembly of fibers for hydrogels, which is distinct from the spherical aggregates in the bulk aqueous solution, using cephradine (CEP) as a model compound. This phenomenon is caused by the packing of anisotropic molecules at the interface, and it can be applied to control the supramolecular polymorphism for the direct selfassembly of hydrogels of therapeutic agents. The interface-induced hydrogel exhibits a high degree of adjustable release and a longacting bactericidal effect.

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“…In this work, cefradine (Figure , C 16 H 19 N 3 O 4 S, CAS registry No: 38821-53-3), a first-generation semisynthetic cephalosporin, was used as the model compound for colloidal suspension analysis during crystallization. Generally, cefradine is prepared by reaction crystallization in an aqueous solution by adjusting the pH. − With the precipitation of crystals, colloidal suspensions will generally be formed and the fluid would become viscous. To understand the formation mechanism of the colloidal suspension during the crystallization process, multistage and multiscale studies were carried out.…”

Section: Introductionmentioning

confidence: 99%

Stabilization and Coagulation of Colloidal Suspensions during Crystallization

Wang

et al. 2023

Ind. Eng. Chem. Res.

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Due to special properties different from those of solutions and solids, the colloidal suspension is considered for the precursor of promising functional materials such as colloidal nanocrystals. However, a colloidal suspension could also cause a negative effect for phase transformation processes like crystallization. Hence, understanding the nucleation and interaction of particles is crucial and instructive to control the colloid suspension. In this study, the motion behavior of particles and its effect on colloidal stability were systematically studied and characterized at multiple stages and multiple scales through surface analysis of the nanocrystal, thermodynamic derivation, zeta potential measurements, and rheological studies. Through theoretical model calculations, the interaction and motion behaviors of particles were further discussed, and the destruction of the colloidal suspension was investigated and analyzed.

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Supramolecular Self-Assembly Process during Gelation and Crystallization of Cefradine

Cited by 6 publications

References 55 publications

A New Model for Proposing Crystallization Mechanisms at the Molecular Level Based on Energetic and Topological Data of Supramolecular Interactions: An Application to Halogenated Anilines

A New Model for Proposing Crystallization Mechanisms at the Molecular Level Based on Energetic and Topological Data of Supramolecular Interactions: An Application to Halogenated Anilines

Long-Acting Antibacterial Hydrogels Constructed by Interface-Induced Directional Assembly

Stabilization and Coagulation of Colloidal Suspensions during Crystallization

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