Influence of the solvents through molecular structure, wavefunction studies, biological activity prediction and molecular docking studies of 4,4-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) bis(2-methoxyphenol)

Abstract

The compound was synthesized via Schiff base method with o-phenylenediamine and vanillin. IR, 1H NMR, 13C NMR, and UV–Visible spectroscopy were used to describe the new CS7 compound. Optimizing the molecule with the help of Gaussian-16 and Gauss vies-06 software package and B3LYP/cc-pVDZ basis set, we discovered good agreement between the theoretical and experimental approaches. The local energy decomposition (LED) has been performed using the PBE0-D3/deft-TZVP basis set and DLPNO-CCSD(T) coupled cluster level. Absorption spectra were calculated with TD-DFT and the IEFPCM solvation model with dimethyl sulfoxide as the solvent. This agrees with experimental findings, and the estimated electronic spectrum closely matches the observed one at its apex. Both the calculated NMR study and DMSO as a solvent were employed in the conventional GIAO approach. According to its physicochemical features, CS7 has a drug-like nature of low to moderate intensity. The docking experiment result from the PASS study indicated that CS7 had a moderate binding energy score when it navigated the E. coli (2ZM5) protein.