Single crystal, vibrational and computational studies of Theophylline (a bronchodilator drug) and its chloride salt

Novena, L. Mary; Kumar, Sanjay; Athimoolam, S.; Saminathan, Kolandaivelu; Sridhar, B.

doi:10.1016/j.molstruc.2016.11.087

Cited by 16 publications

(5 citation statements)

References 36 publications

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“…These parameters include the dispersion forces and the polar and hydrogen interactions [21,24,25]. Furthermore, the density, molar masses and lattice sites of crystalline methylxanthines are also taken from the literature [28][29][30][31][32]. The values used in the calculations are listed in Table 2.…”

Section: Calculations For Phase Diagramsmentioning

confidence: 99%

Miscibility and Solubility of Caffeine and Theophylline in Hydroxypropyl Methylcellulose

Leyk

Wesołowski

2021

Pharmaceutics

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As amorphization may improve the solubility and bioavailability of a drug substance, the aim of this work was to assess to what extent the crystallinity of caffeine (CAF) and theophylline (TF) can be reduced by homogenization with a polymeric excipient. To realize this purpose, the physical mixtures of both methylxanthines with hydroxypropyl methylcellulose (HPMC) were examined using differential scanning calorimetry (DSC), hot-stage microscopy (HSM), Fourier-transform infrared (FTIR) and Raman spectroscopy. Moreover, phase diagrams for the physical mixtures were calculated using theoretical data. Results of DSC experiments suggested that both CAF and TF underwent amorphization, which indicated proportional loss of crystallinity for methylxanthines in the mixtures with HPMC. Additionally, HSM revealed that no other crystalline or amorphous phases were created other than those observed for CAF and TF. FTIR and Raman spectra displayed all the bands characteristic for methylxanthines in mixtures with HPMC, thereby excluding changes in their chemical structures. However, changes to the intensity of the bands created by hydrogen bonds imply the formation of hydrogen bonding in the carbonyl group of methylxanthines and the methyl polymer group. This is consistent with data obtained using principal component analysis. The findings of these studies revealed the quantities of methylxanthines which may be dissolved in the polymer at a given temperature and the composition at which methylxanthines and polymer are sufficiently miscible to form a solid solution.

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Section: Calculations For Phase Diagramsmentioning

confidence: 99%

Miscibility and Solubility of Caffeine and Theophylline in Hydroxypropyl Methylcellulose

Leyk

Wesołowski

2021

Pharmaceutics

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“…The IR bands of the theophylline molecule have been assigned very recently [51]. The doublet observed at 1700/1685 cm -1 can be assigned to the C=O asymmetric stretching vibrations either free or hydrogen bonded with N-H groups, respectively.…”

Section: Ft-irras Resultsmentioning

confidence: 99%

Study of the self-assembly process of an oligo(ethylene glycol)-thioacetyl substituted theophylline (THEO) on gold substrates

Sánchez-Obrero

Chávez

Madueño

et al. 2018

Journal of Electroanalytical Chemistry

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“…In the organic molecules, optical and electric properties are proposed by using frontier molecular orbital analysis [18][19][20]. The molecular orbital have two important interactions; such as HOMO means the ability to donate an electron and LUMO represents accept an electron.…”

Section: Frontier Moleculer Orbital Analysismentioning

confidence: 99%

Structural, vibrational, quantum chemical calculations, thermal and antimicrobial studies on nitrate salt of 3-nitroaniline

et al. 2021

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In this work, 3-nitroanilinium nitrate (3NAN) has been synthesized and crystallized successfully by solution growth combined with solvent evaporation technique. 3NAN molecular structure has been optimized with Density Functional Theory (DFT) using B3LYP function and Hartree-Fock method with a 6-311 + + G(d,p) basis set. The geometrical parameters of the title molecules have been analyzed. The computed vibrational spectra were compared with experimental result which show appreciable agreement. Thermal stability of the crystal was analyzed with TGA/DTA and the melting points of the salt identi ed at 209 ºC. HOMO-LUMO energy calculations have shown the charge transfer within the molecu le. The possible pharmaceutical/biological activity of the salts con rmed by the Frontier Molecular Orbital (FMO) analysis have lower band gap value. The antimicrobial activity of grown crystals were tested against certain potentially threatening microbes.

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Single crystal, vibrational and computational studies of Theophylline (a bronchodilator drug) and its chloride salt

Cited by 16 publications

References 36 publications

Miscibility and Solubility of Caffeine and Theophylline in Hydroxypropyl Methylcellulose

Miscibility and Solubility of Caffeine and Theophylline in Hydroxypropyl Methylcellulose

Study of the self-assembly process of an oligo(ethylene glycol)-thioacetyl substituted theophylline (THEO) on gold substrates

Structural, vibrational, quantum chemical calculations, thermal and antimicrobial studies on nitrate salt of 3-nitroaniline

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