Molecular characterization, biological activity, and in silico study of 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one as a novel selective COX-2 inhibitor

Kamal Rullah, Mohd Fadhlizil Fasihi Mohd Aluwi, Bohari Mohd. Yamin, Mohd Syukri Baharuddin, Nor Hadiani Ismail, Hilwan Yuda Teruna, Bukhari Syed Nasir Abbas, Ibrahim Jantan, Juriyati Jalil, Khairana Husain, Kok Wai Lam

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

The present study aimed to characterize and investigate 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one (22) as a novel selective COX-2 inhibitor. The data collected from the single X-ray crystallographic analysis and in silico study provide important insights on the molecular conformation and the binding interactions that are responsible for the COX-2 selectivity.

Original languageEnglish
Pages (from-to)51-61
Number of pages11
JournalJournal of Molecular Structure
Volume1081
DOIs
Publication statusPublished - 5 Feb 2015

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Cyclooxygenase 2 Inhibitors
Bioactivity
Conformations
X rays

Keywords

  • Chromone
  • COX-2 inhibitor
  • Docking simulation
  • Prostaglandin E
  • Single-crystal XRD

ASJC Scopus subject areas

  • Spectroscopy
  • Analytical Chemistry
  • Inorganic Chemistry
  • Organic Chemistry

Cite this

Molecular characterization, biological activity, and in silico study of 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one as a novel selective COX-2 inhibitor. / Rullah, Kamal; Mohd Aluwi, Mohd Fadhlizil Fasihi; Mohd. Yamin, Bohari; Baharuddin, Mohd Syukri; Ismail, Nor Hadiani; Teruna, Hilwan Yuda; Syed Nasir Abbas, Bukhari; Jantan, Ibrahim; Jalil, Juriyati; Husain, Khairana; Lam, Kok Wai.

In: Journal of Molecular Structure, Vol. 1081, 05.02.2015, p. 51-61.

Research output: Contribution to journalArticle

Rullah, Kamal ; Mohd Aluwi, Mohd Fadhlizil Fasihi ; Mohd. Yamin, Bohari ; Baharuddin, Mohd Syukri ; Ismail, Nor Hadiani ; Teruna, Hilwan Yuda ; Syed Nasir Abbas, Bukhari ; Jantan, Ibrahim ; Jalil, Juriyati ; Husain, Khairana ; Lam, Kok Wai. / Molecular characterization, biological activity, and in silico study of 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one as a novel selective COX-2 inhibitor. In: Journal of Molecular Structure. 2015 ; Vol. 1081. pp. 51-61.
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