Theoretical Studies of the Vortioxetine Molecule: IR, Raman, UV-Vis Spectroscopy, HOMO-LUMO, NLO, MEP, and Molecular Docking

In the present work, the structural, electronic, and spectroscopic properties of vortioxetine, a widely prescribed antidepressant agent, were investigated through theoretical computational methods in order to clarify its interaction behaviour. Geometry optimization, vibrational frequency analysis, and electronic structure calculations were carried out using the DFT approach with the B3LYP functional. Vibrational harmonic frequencies and potential energy distribution (PED) assignments were obtained employing the LanL2DZ and 6311G-d basis sets. The molecular electrostatic potential (MEP) surface of vortioxetine was constructed, and Mulliken atomic charge analysis was performed to identify charge distributions across the molecule. The extreme electrostatic potential values were found to be +4.774/+4.456 to −4.774/-4.456 atomic units. Frontier molecular orbital analysis revealed HOMO and LUMO energy levels of −5.23/-5.5 eV and −0.51/-0.65 eV (LanL2DZ/6311G-d), respectively. UV–Vis absorption characteristics were examined using the TD-DFT/B3LYP/LanL2DZ and 6311G-d methods, revealing three distinct absorption peaks at 303.1/302.1, 287.9/278.7, and 282.09/270.2 nm for LanL2DZ and 6311G-d basic sets, respectively. Furthermore, molecular docking simulations were conducted to explore the binding interactions between vortioxetine and DNA (PDB ID: 1BNA). The docking results indicate that vortioxetine preferentially interacts with guanine (DG10, DG4) and cytosine (DC9) nucleobases via sulfur and hydrogen atoms, suggesting a notable affinity for nucleic acid binding.