(E)-3-([2,2’-bithiophen]-5-yl)-1-(4-fluorophenyl)prop-2-en-1-one: Synthesis and structural elucidation of chalcone derivatives for potential antioxidant activity

Abstract

New chalcone derivative was successfully synthesized through Claisen-Schmidt condensation reaction. The XRD study was used to determine the molecular arrangement and it was evident that the enone moiety of the compound adopted s-cis configuration. In crystal packing, the molecules were connected by intermolecular C—H···π and π···π interactions which were then validated via Hirshfeld analysis. The UV-Vis study reveals the absorption wavelength and energy gap of the compound. The DPPH assay showed that the compound exhibited weak antioxidant activity. Molecular docking revealed the binding energy of the compound (6.9 kcal/mol). ADMET study predicted that the compound has a moderate drug-likeness.

Keywords:

• ADMET
• chalcone
• DPPH
• molecular docking
• XRD

Acknowledgments

The authors are grateful to the Malaysian Government and Universiti Sains Malaysia (USM) for the laboratory facilities and chemicals provided to conduct this work.

Disclosure statement

No potential conflict of interest was reported by the authors.

Data availability statement

The authors confirm that the data supporting the findings of this study are available within the article and its supplementary materials.

Additional information

Funding

This work was funded under the Research University Grant (RUI) No. 1001.PFIZIK.8011115.