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- [21] A combined experimental and DFT computations study of novel (E)-3-(benzofuran-2-yl)-2-(thiophen-2-yl)acrylonitrile(TACNBNF): Insight into the synthesis, single crystal XRD, NMR, vibrational spectral analysis, in vitro antioxidant and in silico molecular docking investigation with human peroxiredoxin 5 protein JOURNAL OF MOLECULAR STRUCTURE, 2020, 1202