Synthesis, crystal structure, spectroscopic characterization, chemical activity and molecular docking studies of (E)-2-(((3-chloro-4-methylphenyl)imino)methyl)-6-ethoxyphenol

Abstract

In present study, title compound of (E)-2-(((3-chloro-4-methylphenyl)imino)methyl)-6-ethoxyphenol is successfully synthesized and characterized by single-crystal X-ray diffraction method, FT-IR, NMR and UV-Vis spectra. The theoretical optimized geometrical parameters, local and global chemical activity studies are calculated by using the Density Functional Theory (DFT) with the B3LYP method at 6-311G(d,p) bases set. Hirshfeld surface analysis has been performed to study the nature of intermolecular interactions within the crystal structure. The charge transfer of title molecule with DNA bases have been examined by electrophilic centered charge transfer (ECT) method. The molecular docking studies have been calculated to understand the nature of binding of the compound with dodecamer d(CGCGAATTCGCG)2 (PDB: 1BNA) and guanine-DNA (PDB: 4ENM).