| 1. |
- Ali, Hassan, et al.
(författare)
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Computational and vibrational spectroscopic studies of ipratropium bromide
- 2009
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Ingår i: Drug Testing and Analysis. - : Wiley. - 1942-7603 .- 1942-7611. ; 1:2, s. 73-80
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Tidskriftsartikel (refereegranskat)abstract
- In this study, ipratropium bromide is investigated using vibrational spectroscopy and quantum chemical calculations. The structure of ipratropium bromide was optimised using density functional theory calculations and the geometry optimisation has been carried out on two conformations with and without intramolecular hydrogen bonding. Infrared and Raman spectra were calculated from the optimised structures. Manymodes in the calculated spectra could bematched with the experimental spectra and a description of the modes is given. By analysis of the theoretical vibrational modes, it is shown that ipratropium bromide specimens are likely to beamixture of the two conformations with and without intramolecular hydrogen bonding. In addition, several spectral features and band intensities in the CH and OH stretching regions are explained. Quantum mechanical calculations allowed improved understanding of ipratropium bromide and its vibrational spectra
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| 2. |
- Ali, Hassan, et al.
(författare)
-
Vibrational spectroscopic study of budesonide
- 2007
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Ingår i: Journal of Raman Spectroscopy. - : Wiley. - 0377-0486 .- 1097-4555. ; 38:7, s. 903-908
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Tidskriftsartikel (refereegranskat)abstract
- The Raman spectrum of budesonide is reported for the first time, and molecular assignments are proposed on the basis of ab initio BLYP DFT calculations with a 6-31 G* basis set and vibrational wavenumbers predicted on a quasi-harmonic approximation. Comparison with previously published infrared data has explained several spectral features, and the relative band intensities in the C=O and C=C stretching regions are interpreted. The results from this study provide data that can be used for the preparative process monitoring of budesonide, an important steroidal pharmaceutical in various dosage forms, and its interaction with excipients and other components
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| 3. |
- Ali, Hassan, et al.
(författare)
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Vibrational spectroscopic study of fluticasone propionate
- 2009
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Ingår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy. - : Elsevier BV. - 1386-1425 .- 1873-3557. ; 72:2, s. 244-247
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Tidskriftsartikel (refereegranskat)abstract
- Fluticasone propionate is a synthetic glucocorticoid with potent anti-inflammatory activity that has been used effectively in the treatment of chronic asthma. The present work reports a vibrational spectroscopic study of fluticasone propionate and gives proposed molecular assignments on the basis of ab initio calculations using BLYP density functional theory with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation. Several spectral features and band intensities are explained. This study generated a library of information that can be employed to aid the process monitoring of fluticasone propionate.
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| 4. |
- Ali, Hassan, et al.
(författare)
-
Vibrational spectroscopic study of salbutamol hemisulphate
- 2009
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Ingår i: Drug Testing and Analysis. - : Wiley. - 1942-7603 .- 1942-7611. ; 1:1, s. 51-56
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Tidskriftsartikel (refereegranskat)abstract
- Salbutamol hemisulphate is a relatively selective β 2-adrenergic agonist and is used as a bronchodilator. In this work, we present a detailed vibrational spectroscopic investigation of salbutamol hemisulphate using mid-infrared and near-infrared Fourier-transform (NIR-FT) Raman spectroscopies. These data are supported by quantum chemical calculations, which allow us to characterise the vibrational spectra of this compound reasonably. As such, this study could be viable for examining the way in which this drug interacts with its targetmolecules.
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| 5. |
- Ali, Hassan, et al.
(författare)
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Vibrational spectroscopic study of terbutaline hemisulphate
- 2009
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Ingår i: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy. - : Elsevier BV. - 1386-1425 .- 1873-3557. ; 72:4, s. 715-719
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Tidskriftsartikel (refereegranskat)abstract
- The Raman spectrum of terbutaline hemisulphate is reported for the first time, and molecular assignments are proposed on the basis of ab initio BLYP DFT calculations with a 6-31G* basis set and vibrational frequencies predicted within the quasi-harmonic approximation; these predictions compare favourably with the observed vibrational spectra. Comparison with previously published infrared data explains several spectral features. The results from this study provide data that can be used for the preparative process monitoring of terbutaline hemisulphate, an important β2 agonist drug in various dosage forms and its interaction with excipients and other components
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