LAUSR

Abstract The title compound (NZ,N’Z)-3,3’-(piperazine-1,4-diyl)bis(N-(-4-methyl benzylidene)propane-1-amine) (PMP) was synthesized by reacting N,N′-bis(3-aminopropyl)piperazine and 4- methyl benzaldehyde using microwave energy. The formed compound is characterized using FTIR, 1H and 13C NMR, UV–visible and elemental analysis techniques. Single crystal X-ray diffraction confirms that the title compound crystallizes in a monoclinic crystal system with space group of P21/c. The unusual C–H…π interaction facilitate the crystal packing proved by the Density Functional Theory (DFT) and Hirshfeld surface analysis. The PMP showed an excellent result against Enterococcus Faecalis with the value of 3.125 μg/ml. The antioxidant behavior of PMP showed strong antioxidant property. The in silico docking studies on breast cancer cell BRCA1 protein confirms that the PMP showed excellent binding affinity value of −6.80 kcal/mol. The lipophilicity of the molecule is high due to the non polar nature of the PMP. The in vitro anticancer studies on the breast cancer cell line MDA MB-231 showed promising results.