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

•We have successfully synthesized 2-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-6-methoxy-4H-chromen-4-one, 22.•The structural characterization was performed by 1D and 2D NMR and single X-ray crystallographic analysis.•The results presented provide understanding on the binding interactions between 22 and COX-2.

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.

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