Molecular aggregation of L-isoleucine in aqueous solution and its impact on the determination of solubility and nucleation kinetics

Azmi, Nik Salwani Md; Anuar, Nornizar; Bakar, Noor Fitrah Abu; Aripin, Nurul Fadhilah Kamalul

doi:10.1016/j.jcrysgro.2019.04.019

Cited by 6 publications

(8 citation statements)

References 32 publications

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“…The application of an electric potential to the solution caused an increase in the onset of nucleation, which produced a higher Tcryst compared to crystallisation without an electric potential (labelled as 0 V in text and figures). Nonetheless, the change in dissolution temperature, Tdiss for 0 V with the rate was insignificant, as pointed out in our previous work [39]; however, increases in electric potential recorded higher Tdiss and Tcryst.…”

Section: Polythermal Crystallisation Of L-isoleucinesupporting

confidence: 72%

“…The crystal properties of the polymorphic forms of L-isoleucine, such as the solubility, morphology, melting temperature, and diffraction patterns, were established by Anuar and co-workers [7,39]. In this work, the diffraction patterns of the crystals were determined with the intention of determining the type of polymorphic forms produced from the crystallisation techniques and parameters adopted.…”

Section: Solid-state Characterisationmentioning

confidence: 99%

“…L-isoleucine in water was constructed by packing both molecules into this arbitrary cubic cell. The amount of L-isoleucine and water molecules set in the cubic cell was determined according to the known concentration in water of L-isoleucine, based on its published solubility data [39]. Both L-isoleucine and water molecules were randomly mixed in the arbitrary cell as it allows faster result for the production run in dynamic simulation.…”

Section: Computational Techniquementioning

confidence: 99%

“…Cooling Rate, R = 0.1 ( The tabulated values at 0 V were calculated from data obtained in other work [7,39].…”

Section: Conc C (G/l)mentioning

confidence: 99%

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Electric-Potential-Assisted Crystallisation of L-Isoleucine: A Study of Nucleation Kinetics and Its Associated Parameters

et al. 2021

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The potential of producing L-isoleucine crystals with the aid of electric potential and its effect on the nucleation kinetics of L-isoleucine were probed using polythermal and isothermal crystallisation techniques, assisted with 5 V, 9 V, and 20 V electric potentials. The polythermal experiments were conducted with cooling rates of 0.1 °C/min–0.7 °C/min, whilst isothermal crystallisation was conducted with a supersaturation of 1.30–1.70, and both were carried out in a 200 mL temperature-controlled jacketed reactor. Prediction of the nucleation rate and its associated parameters for isothermal crystallisation was carried out using a molecular dynamics simulation. In both crystallisation techniques, electric potentials increased the nucleation rate, but the intensity of the electric potential had less impact on the measured parameters. Nucleation rates for 5 V isothermal crystallisation were in the order of 1010 higher than for polythermal crystallisation. Electric potential doubled the nucleation rates for polythermal crystallisation and increased the nucleation rates 12-fold in isothermal crystallisation. The isothermal technique produced the form B polymorph, but mixtures of forms A and B were produced in polythermal crystallisation. The predicted critical number of molecules, N*, and the critical radius, r*, were in good agreement with the experimental data, with a higher predicted nucleation rate in the order of 102.

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Section: Polythermal Crystallisation Of L-isoleucinesupporting

confidence: 72%

Section: Solid-state Characterisationmentioning

confidence: 99%

Section: Computational Techniquementioning

confidence: 99%

“…Cooling Rate, R = 0.1 ( The tabulated values at 0 V were calculated from data obtained in other work [7,39].…”

Section: Conc C (G/l)mentioning

confidence: 99%

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Electric-Potential-Assisted Crystallisation of L-Isoleucine: A Study of Nucleation Kinetics and Its Associated Parameters

et al. 2021

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“…The use of computational techniques through molecular modeling to investigate the interaction energy representing molecules, such as molecules in solution ,, or binding of impurity or binding of solvent molecules on a preferential surface − of a crystal, has become a growing interest. Two methods most commonly used for assessing the likelihood of solvent/impurity attachment to a specific surface of a growing crystal are (1) the build-in approach and (2) the surface docking approach.…”

Section: Introductionmentioning

confidence: 99%

The Role of Solvent Hydroxyl Functional Groups on the Interaction Energy and Growth of Form I Paracetamol Crystal Facets

Shahrir

Anuar

Muttalib

et al. 2022

Org. Process Res. Dev.

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The morphology of a crystal grown in a solvent can change depending on the solvent used during the crystallization process. Modification of the morphology of a crystal can be engineered based on information conferred by the functional groups of the facets of interest and the functional groups of the solvent. This study aims to predict the effect of the alcoholic functional group of amyl alcohol, benzyl alcohol, and phenol on the {002}, {011}, and {110} facets of Form I paracetamol. Prediction and simulation studies were carried out using an embedded tool available in Material Studio. The interaction between the solvents (phenol, benzyl alcohol, and amyl alcohol) and the surfaces used in this study revealed that the {011} facet had the most negative nonbonded energy, followed by the {110} and {002} facets. Overall, the nonbonded interactions between the solvents and the facets were dominated by Coulombic interactions, accounting for more than 90% of the energies, which is within the range from −2566 to −3613 kcal/mol. The binding energy for amyl and benzyl alcohols on the facets of the crystal, ranked from the strongest to the weakest, was in the order {002} > {110} > {011}, while for phenol, the rank was {002} > {011} > {110}. This result is in line with the observed crystal morphology of Form I paracetamol crystallized in a polar protic solvent, in which the most favorable solvent binding on the {002} facets delayed the growth of the elongated hexagonal morphology along the c-axis and formed prismatic-like morphology. Using benzyl alcohol as a case study, an assessment of synthon formation on facets {002} and {011} showed that synthon B is an important synthon for the growth of units of these facets, while synthon F is an important building block synthon for the {110} facet.

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Nonpolar hydrophobic amino acids tune the enzymatic activity of lysozyme

Pal

Mitra²

2022

Biophysical Chemistry

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Molecular aggregation of L-isoleucine in aqueous solution and its impact on the determination of solubility and nucleation kinetics

Cited by 6 publications

References 32 publications

Electric-Potential-Assisted Crystallisation of L-Isoleucine: A Study of Nucleation Kinetics and Its Associated Parameters

Electric-Potential-Assisted Crystallisation of L-Isoleucine: A Study of Nucleation Kinetics and Its Associated Parameters

The Role of Solvent Hydroxyl Functional Groups on the Interaction Energy and Growth of Form I Paracetamol Crystal Facets

Nonpolar hydrophobic amino acids tune the enzymatic activity of lysozyme

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