1,4-Bis(2-Kloro-4-Nitrofenil)Piperazin Molekülünün Yapısının Aydınlatılması ve DNA ile Moleküler Kenetlenme Analizi

Abstract

Piperazine-derived molecules have important anticancer activities. In this study, conformational analysis was performed using the Spartan06 program to elucidate the structure of 1,4-Bis(2-chloro-4-nitrophenyl)piperazine (C16H14Cl2N4O4). Among the conformations determined as a result of the conformation analysis, the molecular structure with the lowest energy was determined. DNA is an important target for anticancer molecules. For this reason, the interaction of 1,4-Bis(2-chloro-4-nitrophenyl)piperazine with DNA (PDB ID: 1BNA) was investigated through docking simulations. The obtained lowest energy conformer of the title molecule was taken as the starting geometry of the ligand for docking simulations with target DNA. As a result, the binding affinity and the binding mode of the title molecule with DNA were evaluated. 1,4-Bis(2-chloro-4-nitrophenyl)piperazine has -7.5 and -7.4 kcal/mol binding affinities to DNA, in two different sites. Depending on the molecular docking studies, the 1,4-Bis(2-chloro-4-nitrophenyl)piperazine was predicted to possess strong anti-tumor effects.