PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent membrane permeable inhibitor: dibenzoxepine derivative

Abstract

The dibenzoxepines derivatives have found a broad application in biological and pharmaceutical fields as new prospective drugs. So, the molecule (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol has been characterized by DFT (Density Functional Theory) approach to predict the important properties of it. The minimum energy conformer has been found by PES (Potential Energy Surface) and then the structure is optimized. Further, the structure is characterized spectroscopically by FT-IR and FT-Raman techniques to know the functional group and chemically active atoms. The geometrical parameters, PED (Potential Energy Distribution) assignments have also been reported. The electronic properties of the title compound have been explained by UV-Vis and HOMO-LUMO analyses that describe the charge transfer between the atoms of the molecule. Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Localized Orbital Locator (LOL) have been depicted to know the chemically active regions. The electrophilic and nucleophilic regions have been shown by Fukui functions. The Non-Linear Optics (NLO) for non-linear optical effects and the Natural Bond Orbital (NBO) for charge delocalization were studied. To study the biological activity of the title compound, molecular docking has been performed which suggests that the title molecule may act as a membrane permeable inhibitor.

Keywords

• Analytical chemistry
• Materials chemistry
• Theoretical chemistry
• DFT
• FT-IR
• FT-Raman