Polymorph Formation and Nucleation Mechanism of Tolfenamic Acid in Solution: An Investigation of Pre-nucleation Solute Association

Mattei, Alessandra; Li, Tonglei

doi:10.1007/s11095-011-0574-7

Cited by 69 publications

(77 citation statements)

References 60 publications

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“…The possibility of thermodynamically stable clusters opens the door to the existence of a polymorphic control guided at molecular level. In the pharmaceutical area, the auto-assembly of dimers of tolfenamic acid (a non-steroidal anti-inflammatory drug) has been detected and used; this way, the dimers act as a template for the cluster [54]. Also, the secondary structure of peptides in general may have an influence in the kinetic and thermodynamic control for the cluster's auto-assembly, and thus permit a structural polymorphic control [55].…”

Section: Nucleation and Polymorphismmentioning

confidence: 99%

Crystal Growth in Gels from the Mechanisms of Crystal Growth to Control of Polymorphism: New Trends on Theoretical and Experimental Aspects

et al. 2019

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A gel can be considered to be a two-phase (liquid and solid) system, which lacks flow once it reaches a stationary state. The solid phase is usually a tridimensional polymeric mesh, while the liquid phase is usually found in three forms: contained in great cavities, retained in the capillary pores between micelles, or adsorbed on the surface of a micelle. The influence of the use of gels in crystal growth is diverse and depends on the type of gel being used. A decrease in solubility of any solute in the liquid may occur if the solvent interacts extensively with the polymeric section, hence, the nucleation in gels in these cases apparently occurs at relatively low supersaturations. However, if the pore size is small enough, there is a possibility that a higher supersaturation is needed, due to the compartmentalization of solvents. Finally, this may also represent an effect in the diffusion of substances. This review is divided into three main parts; the first evaluates the theory and practice used for the obtainment of polymorphs. The second part describes the use of gels into crystallogenesis of different substances. The last part is related to the particularities of protein crystal polymorphism, as well as modern trends in gel growth for high-resolution X-ray crystallography.

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Section: Nucleation and Polymorphismmentioning

confidence: 99%

Crystal Growth in Gels from the Mechanisms of Crystal Growth to Control of Polymorphism: New Trends on Theoretical and Experimental Aspects

et al. 2019

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“…25,26,27 Also, the effect of solvation on the interactions between the crystal facet and template surface is assumed to be relatively similar in the case of control and functionalised surfaces. Values of interaction energies calculated from these simulation trials were in turn used to interpret specific interactions between the silane monolayer and crystal polymorph.…”

Section: Molecular Modellingmentioning

confidence: 99%

Establishing template-induced polymorphic domains for API crystallisation: the case of carbamazepine

et al. 2015

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Template-induced nucleation of the model compound, Carbamazepine (CBZ), on substrates with different surface chemistries was studied. Supersolubility regions in which CBZ metastable form II or stable form III preferentially nucleated under the influence of cyano-, mercapto-and fluoro-functionalised templates were determined. Analysis of the resulting Template-induced Polymorphic Domain (TiPoD) plots indicated that cyano-functionalised templates promoted nucleation of form II and, in contrast, mercapto and fluoro surfaces favoured nucleation of form III. By comparing the interaction energies between CBZ crystal polymorphs and each template surface using molecular simulations, we propose that intermolecular interactions during the early stages of crystal nucleation selectively favours heterogeneous nucleation and growth of specific polymorphs on the functionalised surfaces. In the light of recent studies relating solvent effects to preferential nucleation of CBZ polymorphs, we further discuss the role of surface chemistry in directing the molecularassembling process en route template-induced crystal nucleation.

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“…A better understanding of nucleation processes is fundamental for a wide array of fields including climate research, pollution control, nanotechnology [3] and pharmaceutical development [8]. This paper describes tools we developed to allow researchers to visually analyze nucleation data.…”

Section: Introduction and Related Workmentioning

confidence: 99%

Web-based visual similarity analysis of atmospheric nucleation data

Herche¹,

Gao²

2015

2015 IEEE 1st International Workshop on Virtual and Augmented Reality for Molecular Science (VARMS@IEEEVR)

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Nucleation processes are fundamental in many technological fields. However, the lack of effective, collaborative tools has slowed discovery in these fields. This paper outlines our work to visualize nucleation data in two ways to assist researchers seeking to learn more about nucleation processes. We created a similarity network to allow researchers to study similarities between nucleation structures easily. In addition, we developed tools to allow researchers to visualize aggregate molecular structures. To facilitate collaborative work over distance with low cost, these visualizations are web based, interactive, and can run on commodity machines. Though this paper focuses on similarity of molecular structures, this research can be applied to any network or graph visualization.

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Polymorph Formation and Nucleation Mechanism of Tolfenamic Acid in Solution: An Investigation of Pre-nucleation Solute Association

Abstract: With the fact that molecular conformation is different in the two polymorphs, as concentration increases, solute molecules rearrange their conformations to form stronger hydrogen-bonded dimers in solution, resulting in nucleation of the most stable form.

Cited by 69 publications

References 60 publications

Crystal Growth in Gels from the Mechanisms of Crystal Growth to Control of Polymorphism: New Trends on Theoretical and Experimental Aspects

Crystal Growth in Gels from the Mechanisms of Crystal Growth to Control of Polymorphism: New Trends on Theoretical and Experimental Aspects

Establishing template-induced polymorphic domains for API crystallisation: the case of carbamazepine

Web-based visual similarity analysis of atmospheric nucleation data

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