Uzun, SerapKelesoglu, ZeynepKoc, EsraCeylan, Mustafa2025-03-232025-03-2320230022-28601872-8014https://doi.org/10.1016/j.molstruc.2022.134641https://hdl.handle.net/11486/6324In this study, the title compound is synthesized and characterized by X-ray diffraction method, FT-IR, UV-Vis, TGA and NMR spectroscopy. The crystal packing is mainly controlled by N-H...N, C-H...N hy-drogen bonds and C-H...pi interactions. Hirshfeld surface analysis reveals the presence of intermolecular interactions in the crystal. All theoretical computations (NBO, FMOs, MEP, FF, ECT) are calculated by Den-sity Functional Theory (DFT) at B3LYP level by using 6-311G(d,p) basis set. The stability of the molecule arising from hyperconjugative interactions, charge delocalization was analyzed by using natural bond or-bital analysis (NBO). Also, the interactions between the title molecule and DNA bases are investigated by using the ECT (electrophilicity-based charge transfer) method. Calculations show that the title molecule interacts with the guanine more than other DNA bases. Furthermore, the interactions states between the guanine DNA (PDB:4ENM) and the studied molecule is determined by molecular docking study.(c) 2022 Elsevier B.V. All rights reserved.eninfo:eu-repo/semantics/closedAccessQuinolineDensity functional theory (DFT)Hirshfeld surfaceMolecular dockingElectrophilicity-based charge transfermethodArticle127510.1016/j.molstruc.2022.134641Q1WOS:000905194900012Q2