Molecular Docking, Topological Analysis and Vibrational Studies on N-(2-Bromoethyl) Succinimide: Antidepressant Agent

Abstract

N-(2-Bromoethyl) succinimide (N2BES) is a compound with antidepressant pharmacological properties. N-(2-Bromoethyl) succinimide was analyzed for its structural, electronical, vibrational, topological, and biological properties. The molecular geometrical parameters such as bond lengths (Å), bond angles (º), and dihedral angles (º) of N2BES and harmonic vibrational frequencies were investigated using the density functional theory calculations with the B3LYP/6-311++G(d,p) level of theory. Experimental vibrational frequencies of N2BES were recorded in the region of 4000–400 cm-1 (FT-IR) and 4000–100 cm-1 (FT-Raman) and compared with the theoretical frequencies on the basis of potential energy distribution (PED) analysis. Frontier molecular orbitals (FMOs), global reactivity descriptors, the density of states (DOS) properties, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, topological analysis of the reduced density gradient (RDG), localized orbital locator (LOL), and bond critical points (BCP) for N2BES were investigated by theoretical calculations. The experimental UV-Vis was measured within 200-500 nm and electronic transitions of absorption wavelength (λ), excitation energies (E), oscillator strengths (f), and ethanol solvent were calculated. In addition, the molecular docking study of the title molecule predicted its binding orientation in the active site of the target serotonin 1A (5-HT1A) protein.