Synthesis, structural examination, molecular interaction analysis, invitro and insilico anticancer activity investigation of a new curcumin derivative: 1- (4 - chlorobenzoyl) - 3, 5 - bis ((E) - 4 - methoxybenzylidene) piperidin - 4 - one

The title material, C 28 H 24 ClNO 4 , was synthesized using the Claisen-Schmidt condensation reaction and SchottenBaumann reaction methods and crystallized. Geometrical parameters were determined for the grown crystal using the Single Crystal X -Ray Diffraction (SCXRD) technique. The title compound has been characterized and anzalyzed for its optical properties via 1 H 1 and 13 C NMR, FT -Raman, and FT-IR, UV and PL spectra. The melting point and thermal stability have been investigated using TG/DTA thermograms.Hirshfeld surfaces were developed in order to observe and quantify short contacts, C - H ... pi and pi... pi stacking interactions. To determine how various interactions influence the overall Hirshfeld surface, 2D fingerprint plots were created, and it was discovered that the H ... H contact ' s contribution was the most significant. Cytotoxic effect on HEK293 cell lines was performed and found to be highly toxic. To determine the compound ' s efficacy as an anticancer agent, a research was conducted using MCF-7 cell lines. Molecular docking simulation revealed that the title material (ligand) fits well at the active site of the target protein with PDB ID: 1M17. Pharmacokinetic, and ADMET properties revealed that the compound is exceedingly orally active, and after further biological and pharmaceutical investigations, the compound can be recommended as a drug candidate.