Utilization of pure nuclear quadrupole resonance spectroscopy for the study of pharmaceutical crystal forms

Pérez, S.C.; Cerioni, L.; Wolfenson, A. E.; Faudone, Sonia Nerina; Cuffini, Silvia Lucía

doi:10.1016/j.ijpharm.2005.04.015

Cited by 36 publications

(29 citation statements)

References 11 publications

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“…A combination of experimental and theoretical techniques has certainly much to offer for the studies of drugs or potential drugs in early phases of drug research. Their capabilities in particular when applied to the known drugs, have been well documented in literature [92,99,101,104,105,148,[156][157][158][159][160][161][184][185][186][187][188][189]. Although in some fields the NMR or NQR are not competitive to IR, UV or XRD the examples of combined studies given above show that both techniques have a potential to elicit structural and physico-chemical information about a molecule of dug, target or the interaction drug-target.…”

Section: Discussionmentioning

confidence: 99%

“…While the number of drugs studied by solid state NMR is large, 14 [158]. 35 Cl NQR was successfully applied in the study of chloral hydrate (trichloroacetaldehyde monohydrate, 2,2,2-trichloro-1,1-ethanediol), one of the oldest synthetic agents of sedative and hypnotic effects [130], nonsteroidal anti-inflammatory diclofenac (2-[2-(2,6-dichlorophenyl) aminophenyl] acetic acid) [159], anti-diabetic chloropropamide (1-(4-chlorophenyl)sulfonyl-3-propyl-urea) [159], diuretic furosemide (4-chloro-2-furfurylamino-5-sulfamoyl-benzoic acid) [160]. Differentiation of the polymorphic forms of these compounds is not difficult because of a distinct shift in the 14 N-NQR or 35 Apart from typical NQR parameters, polymorphs are often readily identified (similarly as in NMR study) on the basis of changes in the NQR linewidth (1.5kHz for sulfapyridine, 10kHz for chloropropamide) or in the spin-lattice (sulfapyridine 70-fold, chloropropamide 2-fold) or spin-spin (chloropropamide 10%) relaxation times.…”

Section: Form II Form Iiimentioning

confidence: 99%

“…FORM I FORM II Another interesting case is chloropropamide for which NQR was able to detect not only the A to C phase transition, but also different molecular dynamics manifested as a difference in the slope of the temperature dependencies of NQR frequencies for A and C polymorphs [159]. Temperature dependencies of NQR frequencies can also bring information on the stability of a compound studied.…”

Section: Thermal Stabilitymentioning

confidence: 99%

See 2 more Smart Citations

Towards Understanding Drugs on the Molecular Level to Design Drugs of Desired Profiles

Latosińska¹,

Latosińska²

2011

Drug Discovery and Development - Present and Future

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Section: Discussionmentioning

confidence: 99%

Section: Form II Form Iiimentioning

confidence: 99%

Section: Thermal Stabilitymentioning

confidence: 99%

See 1 more Smart Citation

Towards Understanding Drugs on the Molecular Level to Design Drugs of Desired Profiles

Latosińska¹,

Latosińska²

2011

Drug Discovery and Development - Present and Future

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“…We also note that in pharmaceutical applications, it is sometimes important to know the amount of each polymorph [20,21]. …”

Section: Signal Models and Data Acquisitionmentioning

confidence: 99%

An Overview of NQR Signal Detection Algorithms

Butt

Gudmundson

Jakobsson

2013

NATO Science for Peace and Security Series B: Physics and Biophysics

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Nuclear quadrupole resonance (NQR) is a solid-state radio frequency spectroscopic technique that can be used to detect the presence of quadrupolar nuclei, that are prevalent in many narcotics, drugs, and explosive materials. Similar to other modern spectroscopic techniques, such as nuclear magnetic resonance, and Raman spectroscopy, NQR also relies heavily on statistical signal processing systems for decision making and information extraction. This chapter provides an overview of the current state-of-the-art algorithms for detection, estimation, and classification of NQR signals. More specifically, the problem of NQR-based detection of illicit materials is considered in detail. Several single-and multi-sensor algorithms are reviewed that possess many features of practical importance, including (a) robustness to uncertainties in the assumed spectral amplitudes, (b) exploitation of the polymorphous nature of relevant compounds to improve detection, (c) ability to quantify mixtures, and (d) efficient estimation and cancellation of background noise and radio frequency interference.The authors are at

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“…[28 -32] A transition from the polymorph ε (I) to a new form ε (I ) at low temperatures was observed by Debrushchak et al [29] using X-ray diffraction and infrared spectroscopy, and by Pérez et al using nuclear quadrupolar resonance (NQR) spectroscopy. [33] The solid forms of chlorpropamide were traditionally characterized by X-ray powder diffraction, [5,15,18,19,23,24,25,27,34 -36] differential scanning calorimetry, [15,16,18,23,35,37] vibrational spectroscopy, [8,15,37 -39] and NQR. [33] From the point of view of the use of vibrational spectroscopy, Al-Saieq and Riley [34] reported the infrared absorption spectra of the five solid forms.…”

Section: Introductionmentioning

confidence: 99%

Conformational polymorphism of the antidiabetic drug chlorpropamide

Ayala

Caetano²,

Honorato³

et al. 2011

J Raman Spectroscopy

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In this paper, the main features of Raman spectroscopy, one of the first choice methods in the study of polymorphism in pharmaceuticals, are presented taking chlorpropamide as a case of study. The antidiabetic drug chlorpropamide (1-[4-chlorobenzenesulphonyl]-3-propyl urea), which belongs to the sulfonylurea class, is known to exhibit, at least, six polymorphic phases. These forms are characterized not only by variations in their molecular packing but also in their molecular conformation. In this study, the polymorphism of chlorpropamide is discussed on the basis of Raman scattering measurements and quantum mechanical calculations. The main spectroscopic features that fingerprint the crystalline forms are correlated with the corresponding crystalline structures. Using a theoretical approach on the energy dependence of the conformers, simulated molecular torsion angles are plotted versus the formation energy, which provides a satisfactory agreement between the torsion angles at the energy minima and the experimental values observed in the different solid forms of chlorpropamide. Copyright

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Utilization of pure nuclear quadrupole resonance spectroscopy for the study of pharmaceutical crystal forms

Cited by 36 publications

References 11 publications

Towards Understanding Drugs on the Molecular Level to Design Drugs of Desired Profiles

Towards Understanding Drugs on the Molecular Level to Design Drugs of Desired Profiles

An Overview of NQR Signal Detection Algorithms

Conformational polymorphism of the antidiabetic drug chlorpropamide

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