Elucidating the Crystal Structure of <scp>dl</scp>-Arginine by Combined Powder X-ray Diffraction Data Analysis and Periodic DFT-D Calculations

Hughes, Colan E.; Boughdiri, Ines; Bouakkaz, Clement; Williams, P. Andrew; Harris, Kenneth David Maclean

doi:10.1021/acs.cgd.7b01412

Cited by 18 publications

(10 citation statements)

References 51 publications

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“…Whereas X-Ray diffraction (XRD) is the established gold standard when single crystals are available, atomic-level structure determination is much more challenging in powder samples, and even more so if the structures are disordered. Indeed, while there has been much progress towards complete structure determination in crystalline powders, by powder XRD 1 , 2 or particularly from solid-state nuclear magnetic resonance (NMR) approaches 3 – 5 , the disorder inherent to amorphous solids makes structure determination elusive.…”

Section: Introductionmentioning

confidence: 99%

Structure determination of an amorphous drug through large-scale NMR predictions

et al. 2021

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Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous molecular solids has so far not been possible. Solid-state nuclear magnetic resonance (NMR) is among the most popular methods to characterize amorphous materials, and molecular dynamics (MD) simulations can help describe the structure of disordered materials. However, directly relating MD to NMR experiments in molecular solids has been out of reach until now because of the large size of these simulations. Here, using a machine learning model of chemical shifts, we determine the atomic-level structure of the hydrated amorphous drug AZD5718 by combining dynamic nuclear polarization-enhanced solid-state NMR experiments with predicted chemical shifts for MD simulations of large systems. From these amorphous structures we then identify H-bonding motifs and relate them to local intermolecular complex formation energies.

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Section: Introductionmentioning

confidence: 99%

Structure determination of an amorphous drug through large-scale NMR predictions

et al. 2021

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“…The observed peaks were correlated with the powder diffraction file no. 24–0734 (Joint Committee on Powder Diffraction Standards). , Pure l -Arg showed peaks at 11, 14.9, 16.9, 18.4, 19.1,19.5, 23.1, and 27.4° . After the surface modification of MNCs by Arg, the Arg@MNCs showed the peaks at 2θ values of 18, 28.9, 30.8, 36.1, 38.0, 44.4, 50.8, 53.9, 58.5, 59.9, and 64.6°.…”

Section: Resultsmentioning

confidence: 94%

“…39,40 Pure L-Arg showed peaks at 11, 14.9, 16.9, 18.4, 19.1,19.5, 23.1, and 27.4°. 45 After the surface modification of MNCs by Arg, the Arg@MNCs showed the peaks at 2θ values of 18, 28.9, 30.8, 36.1, 38.0, 44.4, 50.8, 53.9, 58.5, 59.9, and 64.6°. The observed results suggested that no other impurities have found in the phase purity measurements.…”

Section: Resultsmentioning

confidence: 95%

Modulating the Delivery of 5-Fluorouracil to Human Colon Cancer Cells Using Multifunctional Arginine-Coated Manganese Oxide Nanocuboids with MRI Properties

Jain¹,

Patel²,

Jangid³

et al. 2020

ACS Appl. Bio Mater.

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5-Fluorouracil (5-FU) is one of the most prescribed drugs and the major component of chemotherapy for the treatment of colorectal cancer. In this study, we have designed arginine-functionalized manganese oxide nanocuboids (Arg@MNCs) for the effective delivery of 5-FU to colon cancer cells. Arginine was used as multifunctional agent to provide stability to MNCs, achieve high drug loading, control the release of loaded drug, and improve delivery to cancer cells. The synthesized Arg@MNCs were characterized by DLS, TEM, XRD, FTIR, XPS, TGA, and VSM analysis. The structural and morphological analysis by TEM showed cuboid-shaped MNCs with average particle size ∼15 nm. Biodegradation studies indicated that the Arg@MNCs were degraded at endolyosomal pH in 24 h while remaining stable at physiological pH. Hemolytic toxicity studies revealed the safety and nontoxic nature of the prepared MNCs. 5-FU-loaded Arg@MNCs showed significant control over the release of 5-FU, decrease in the hemolytic toxicity of loaded 5-FU but higher in vitro anticancer activity against HCT 116 and SW480 human colon cancer cells. Importantly, both the bare MNCs and Arg@MNCs showed excellent T1 and T2MR relaxivity under 3.0 T MRI scanner. Thus, the nanostructures developed in this study, i.e., 5-FU-Arg@MNCs could overcome the issues of both MNCs (stability) and 5-FU (low drug loading and nonspecificity) and may be used as a multifunctional theranostic nanocarrier for colon cancer treatment.

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“…X-ray is a common means of material characterization that allows analysis of the crystalline structure and phase of a material [23][24][25]. As can be seen from Fig.…”

Section: Effect Of Preparation Methods On Characteristics Of Cuo/al 2mentioning

confidence: 99%

CuO/Al<sub>2</sub>O<sub>3</sub> Catalyst Preparation Conditions for Removal of Nitrobenzene by Heterogeneous Fenton-Like System

Wu¹,

Liu²,

Ding³

et al. 2020

Pol. J. Environ. Stud.

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In order to effectively remove nitrobenzene-containing wastewater, nitrobenzene was degraded by heterogeneous Fenton system in this study. CuO/Al 2 O 3 catalysts were prepared by different methods and conditions. The characteristics of CuO/Al 2 O 3 were analyzed by BET, X-ray diffraction (XRD) and scanning electron microscope (SEM). Among them, the specific surface area, pore volume and pore size of CuO/Al 2 O 3 were characterized by BET; the phase and crystallinity of the CuO/Al 2 O 3 were determined by XRD; the surface morphology of the CuO/Al 2 O 3 was observed by SEM. Nitrobenzene concentration was determined by HPLC. The nitrobenzene-containing wastewater was degraded by a heterogeneous Fenton-Like system catalyzed with prepared CuO/Al 2 O 3. The results showed that the optimal preparation method of the catalyst was the deposition precipitation method. The optimal conditions of the catalyst were as follows: the loading content of CuO was 5%, the calcination temperature of CuO was 400ºC, the calcination time of CuO was 3 h, and the calcination temperature of Al 2 O 3 carrier was 400ºC. The removal rate of nitrobenzene reached 84.37% under this condition. This study shows that the nitrobenzene could be effectively degraded in a heterogeneous Fenton-like system catalyzed by CuO/Al 2 O 3 .

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Elucidating the Crystal Structure of dl-Arginine by Combined Powder X-ray Diffraction Data Analysis and Periodic DFT-D Calculations

Cited by 18 publications

References 51 publications

Structure determination of an amorphous drug through large-scale NMR predictions

Structure determination of an amorphous drug through large-scale NMR predictions

Modulating the Delivery of 5-Fluorouracil to Human Colon Cancer Cells Using Multifunctional Arginine-Coated Manganese Oxide Nanocuboids with MRI Properties

CuO/Al<sub>2</sub>O<sub>3</sub> Catalyst Preparation Conditions for Removal of Nitrobenzene by Heterogeneous Fenton-Like System

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