@article{article_1006221, title={Clarification Of The Structure Of 1,4-Bis(2-Chloro-4-Nitrophenyl)Piperazine Molecule And Its Molecular Docking Analysis With DNA}, journal={Bayburt Üniversitesi Fen Bilimleri Dergisi}, volume={5}, pages={19–25}, year={2022}, DOI={10.55117/bufbd.1006221}, author={Demirag, A. Demet and Çelik, Sefa and İlgin, Berkant and Özel, Ayşen and Akyüz, Sevim}, keywords={Piperazine, Anticancer, DNA, Molecular Docking, Conformational analysis}, 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.}, number={1}, publisher={Bayburt University}, organization={IOCENS Gümüşhane University International Online Conference on ENGINEERING and NATURAL SCIENCES}