Spectroscopic, Computational(DFT), Quantum mechanical studies and protein-ligand interaction of Schiff base 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) from o-phenylenediamine and 3- methoxysalicylaldehyde

Abstract

Infrared, 1HNMR, 13CNMR, and VU-Visible spectroscopy have been used to characterize the novel 6,6-((1,2-phenylenebis(azaneylylidene))bis(methaneylylidene))bis(2-methoxyphenol) (CS2). The compound was optimized from B3LYP with a cc-pVDZ basis set, which also was compared to the DFT method with good agreement. The absorption spectrum was computed with the TD-DFT method with the IEFPCM solvation model and the solvent is dimethyl sulfoxide, this is same for the experimental method; the observed electronic spectra peak is very close to calculated one. The calculated NMR study was used for the standard GIAO method and the solvent is DMSO. The experimental nmr study solvent is dmso. Physicochemical properties are indicating the compound CS2 has a moderate drug likeness character. The docking result is the compound CS2 was a moderate binding energy score through E.coli (1RQI) protein; based on the PASS study results.