A Quantum Mechanical Investigation on Vortioxetine Drug

In our study, we investigate the potential of Vortioxetine for treating major depressive disorderthrough an electronic structural analysis. Using Density Functional Theory (DFT) at the B۳LYP/۶-۳۱۱+G level, weanalyze the molecular structure to uncover its chemical properties. By examining structural parameters,molecular orbital energies, and the HOMO-LUMO energy gap, we highlight the drug-like qualities ofVortioxetine, enhancing our knowledge and aiding in the search for new medications

کلیدواژه ها:

Vortioxetine ، DFT ، HOMO-LUMO Gap ، B۳LYP/۶-۳۱۱+G