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Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds

  • ElSayed M. Shalaby EMAIL logo , Aladdin M. Srour , Siva S. Panda , Riham F. George , Andrew N. Fitch and Adel S. Girgis EMAIL logo
Published/Copyright: December 4, 2017
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 233 Issue 6

Abstract

Four indole-based compounds have been synthesized and their crystal structures determined using high-resolution synchrotron powder X-ray diffraction. In vacuo density function theory (DFT) optimization has been used in building initial molecular models for structure solution with the help of the Cambridge structure database. All four compounds were found to crystallize in the monoclinic space group P21/c. Dispersion-corrected DFT (DFT-D) has been used for experimental crystal structure validation with acceptable agreement found between the DFT-optimized and final refined structures. Three of the compounds exhibit bronchodilation properties with potency comparable to the theophylline (standard reference).

Keywords: bronchodilation; DFT; indole; X-ray powder diffraction

Acknowledgments

This work was supported financially by National Research Centre, Egypt, project ID: 11010341.

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Supplemental Material:

The online version of this article offers supplementary material (https://doi.org/10.1515/zkri-2017-2106).

Received: 2017-9-27
Accepted: 2017-11-1
Published Online: 2017-12-4
Published in Print: 2018-6-27

©2017 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

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  2. Graphical Synopsis
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https://doi.org/10.1515/zkri-2017-2106
Keywords for this article
bronchodilation; DFT; indole; X-ray powder diffraction

Articles in the same Issue

  1. Frontmatter
  2. Graphical Synopsis
  3. Inorganic Crystal Structures
  4. Temperature-dependent synchrotron X-ray diffraction, pair distribution function and susceptibility study on the layered compound CrTe3
  5. Redox reactive (RNC)CuII species stabilized in the solid state via halogen bond with I2
  6. β-Ca11B2Si4O22: six-fold twinning, crystal structure and thermal expansion
  7. Synthesis, IR spectroscopy and crystal structure of [(UO2)2{Be(H2O)2(PO4)2}]·(H2O), the first compound with a trimer beryllophosphate anion
  8. Reversible hydrogenation of the Zintl phases BaGe and BaSn studied by in situ diffraction
  9. A new luminescent host material K3GdB6O12: synthesis, crystal structure and luminescent properties activated by Sm3+
  10. Organic and Metalorganic Crystal Structures
  11. Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds
  12. Facile isolation of a stable S6-symmetric methanol hexamer using the guest-free microporous metal-organic framework: zinc 5-tert-butyl isophthalate
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