Synthesis, X-ray diffraction, spectroscopic (FT-IR, UV-Vis, 1H-NMR, 13C-NMR and TGA), DFT and molecular docking studies of (E)-3-(((3-chloro-4-(4-chlorphenoxy) phenyl) imino) methyl) benzene-1,2-diol

Abstract

The title compound has been synthesized and characterized by FT-IR, UV-Vis, TGA, 1H-NMR and 13C-NMR spectroscopic techniques. Solid state of title structure has been determined by XRD. The molecular properties of title compound have performed by Density functional theory (DFT) using B3LYP/6-31G(d,p) method. Also, the interactions between the title molecule with DNA bases have been calculated by using the electrophilicity-based charge transfer (ECT) method for investigating the charge transfer. Finally, molecular docking study has also performed to investigate the binding pattern of the title compound with PDB ID: 2QDJ inhibitor targets and showed good insights on the possible interactions.