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

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

Research output: Contribution to journalArticle

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

Fingerprint

indoles
X ray powder diffraction
Probability density function
synthesis
diffraction
x rays
Crystal structure
crystal structure
Theophylline
Synchrotrons
synchrotrons
optimization
indole
high resolution

Keywords

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

ASJC Scopus subject areas

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

Cite this

Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds. / Shalaby, El Sayed M.; Srour, Aladdin M.; Panda, Siva Shankar; George, Riham F.; Fitch, Andrew N.; Girgis, Adel S.

In: Zeitschrift fur Kristallographie - Crystalline Materials, Vol. 233, No. 6, 01.01.2018, p. 421-427.

Research output: Contribution to journalArticle

Shalaby, El Sayed M. ; Srour, Aladdin M. ; Panda, Siva Shankar ; George, Riham F. ; Fitch, Andrew N. ; Girgis, Adel S. / Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds. In: Zeitschrift fur Kristallographie - Crystalline Materials. 2018 ; Vol. 233, No. 6. pp. 421-427.
@article{7b59cf3fa0bc40afb34f9923c4c5652e,
title = "Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds",
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",
author = "Shalaby, {El Sayed M.} and Srour, {Aladdin M.} and Panda, {Siva Shankar} and George, {Riham F.} and Fitch, {Andrew N.} and Girgis, {Adel S.}",
year = "2018",
month = "1",
day = "1",
doi = "10.1515/zkri-2017-2106",
language = "English (US)",
volume = "233",
pages = "421--427",
journal = "Zeitschrift fur Kristallographie - Crystalline Materials",
issn = "2194-4946",
publisher = "de Gruyter",
number = "6",

}

TY - JOUR

T1 - Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds

AU - Shalaby, El Sayed M.

AU - Srour, Aladdin M.

AU - Panda, Siva Shankar

AU - George, Riham F.

AU - Fitch, Andrew N.

AU - Girgis, Adel S.

PY - 2018/1/1

Y1 - 2018/1/1

N2 - 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).

AB - 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).

KW - Bronchodilation

KW - DFT

KW - Indole

KW - X-ray powder diffraction

UR - http://www.scopus.com/inward/record.url?scp=85037821956&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85037821956&partnerID=8YFLogxK

U2 - 10.1515/zkri-2017-2106

DO - 10.1515/zkri-2017-2106

M3 - Article

VL - 233

SP - 421

EP - 427

JO - Zeitschrift fur Kristallographie - Crystalline Materials

JF - Zeitschrift fur Kristallographie - Crystalline Materials

SN - 2194-4946

IS - 6

ER -