Data for: "Exploring the interaction of biologically active compounds with DNA through the application of the SwitchSense technique, UV-Vis spectroscopy, and computational methods"

The deposited dataset contains three types of files related to the computational study of ligand structures and their docking results:.log files: These files contain optimized structures of the studied ligands along with the calculated vibrational frequencies. The data in these files provides detailed information on the geometry of the ligands after optimization and confirms the absence of imaginary frequencies.pdbqt files: These are the input files used for molecular docking with AutoDock. They contain the ligand structures in a format compatible with the docking software. These files are essential for reproducing the docking process or conducting further docking experiments.3.     .dlg files: These files contain the results of the docking simulations. They provide information on the binding poses, estimated binding energies, and other relevant docking parameters. This data is crucial for analyzing the interactions between the ligands and the target receptor and for evaluating the potential binding affinity.