Crystal structure, molecular mechanics and In silico analyses of piperizine derivative against human mammary carcinoma cells inhibition.

Abstract

In the present study, the single crystal of novel piperazine derivative4-(2, 3-chlorophenyl) piperazine-1-yl) (2-hydroxyphenyl) methanone (KDM) is grown by using the solvent evaporation method. The 3D structure of the molecule is confirmed by the single-crystal X-ray diffraction method. The study revealed that the molecular system is crystallized in the orthorhombic system with space group P_bca. The supramolecular crystal architecture establishes the stability of a compound via short contacts and halogen-hydrogen interactions. The Hirshfeld surface analysis were performed to evaluate the numerous intermolecular interactions based on the anisotropy of the topology. The Frontier molecular orbital (FMO) analysis and Molecular electrostatic potential (MEP) plots are investigated to understand the electronic structure properties of compounds using Density Functional Theory (DFT). In silico molecular docking, analysis is carried out to predict the best binding pose of the compound in the active site pocket of the BCl-XL/BAK protein-protein interface. Further, in vitro cytotoxicity studies against human breast cancer (MCF-7) cell lines of similarly designed piperazine-based derivatives showed prominent results. The results of the current study revealed that the compounds under investigation possess potential anti-cancer properties.