Synthesis, quantum chemical calculations and molecular docking studies of 2-ethoxy-4[(2-trifluromethyl-phenylimino)methyl]phenol

In the present work, the FT-IR, FT-Raman and UV-Vis spectra of 2-Ethoxy-4[(2-trifluromethyl-phenylimino)methyl]phenol (2E42TP) were recorded and analysed. The vibrational assignments of the present molecule were made on the basis of total energy distribution (TED) by calculating using Veda 4 program. The experimental spectra of 2E42TP molecule had shown excellent agreement with the computed vibrational spectra. The hyper conjugative interaction energy (E)(2)and electron densities (EDs) of donor (i) and acceptor (j) orbitals were calculated using natural bond orbital (NBO) analysis. The energy band gap of the molecule was calculated using highest occupied molecular orbital and lowest unoccupied molecular orbital. The electronic transition was studied using UV-Vis analysis of (2E42TP) with same level of basis set. The non-linear optical (NLO) behaviour, molecular electrostatic potential (MEP) and thermo dynamical properties of the title molecule were also calculated. Furthermore, the(1)H and(13)C NMR chemical shift values of 2E42TP in the ground state for B3LYP/ 6-311++G (d,p) basis set were also calculated using Gauge independent atomic orbital (GIAO) method. To establish the information about the interactions between the topoisomerase DNA gyrase enzymes and the novel compound theoretically, docking studies were carried out using Schrodinger software.