(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.