Solid state synthesis of a fluorescent Schiff base (E)-1-(perfluorophenyl)-N-(o-toly)methanimine followed by computational, quantum mechanical and molecular docking studies

Abstract

The compound was synthesized and characterized with Infrared, UV, and NMR studies. The present work is theoretically investigated using WB97XD/aug-cc-pVTZ basis set. The DFT was used to define the molecular structure and geometry of the compound. The synthesized compound shows a good fluorescence spectrum, the observed fluorescence spectrum peak is 419 nm. To identify the primary binding sites and weak interactions, the Multiwfn-3.8 was subjected to a topological analysis, including electron localized function, localized orbital locator, average localized ionization energy, and reduced density gradient. The UV–Visible spectrum was theoretically analyzed using the TD-SCF method. The WB97XD/aug-cc-pVTZ was used to measure the HOMO-LUMO, molecular electrostatic potential, natural population analysis, Mulliken population analysis, and nonlinear optical. The synthesized compound HOMO-LUMO energy gap is 2.71 eV. To determine whether the PFOT molecule has the potential to become a drug, a pharmacological investigation is performed using a Swiss-ADME. The docking study done against the 2QFA protein is performed using the Auto-dock. In molecular docking observed lowest binding energy is −4.45 kcal/mol.

Keywords

• Synthesis
• Spectral
• DFT
• Docking
• Fluorescence spectrum