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A new chalcone derivative (2E)-2-{[4-(benzyloxy) phenyl]methylidene}-3,4-dihydronaphthalen-1(2H) was synthesized using Claisen-Schmidt condensation reaction and crystallized by slow evaporation method at ambient temperature. The structure of the title compound was determined by the single-crystal X-ray diffraction (XRD) technique. Hirshfeld surfaces mapped over the properties d norm , electrostatic potential,shape index, curvedness, fragment patches, 2 D fingerprint plots, and the energy frameworks were generated and analyzed. The red spots on the d norm  surface indicate weak intermolecular interactions such as hydrogen bonds, π…π and C-H…π contacts. The C-H…π stacking is visualized as adjacent red and blue triangles in the shape index, and by flat regions in the curvedness property. From the 2 D fingerprint plots, the contribution to the total Hirshfeld surface due to the H…H contacts was found to be the highest with 51.7% followed by C···H/H···C (33.9%), and H···O/O···H(12.2%) contacts. The energy framework analysis reveals that the dispersion energy contribution is the most to the total energy than the other component energies. In-vitro and in-silico anti-proliferative activity of the prepared compound showed excellent anti-cancer activity on MCF-7 cell lines at a concentration of 15.6 µg/mL with 50.86% of cell viability. The molecular docking analysis showed the best binding affinity between the compound and the target protein.

phosphorus, sulfur, and silicon and the related elements

Synthesis, structure determination, Hirshfeld surfaces analysis and anticancer activity study of a new biomolecule: (2 E )-2-{[4-(benzyloxy)phenyl]methylidene}-3,4-dihydronaphthalen-1(2 H )-one