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

El Sayed M. Shalaby, Aladdin M. Srour, Siva S. Panda, Riham F. George, Andrew N. Fitch, Adel S. Girgis

Research output: Contribution to journalArticle

1 Scopus citations

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).

Original languageEnglish (US)
Pages (from-to)421-427
Number of pages7
JournalZeitschrift fur Kristallographie - Crystalline Materials
Volume233
Issue number6
DOIs
StatePublished - Jan 1 2018

Keywords

  • Bronchodilation
  • DFT
  • Indole
  • X-ray powder diffraction

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

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