Research Projects

Depression has become a next-door disease nowadays. Clinically several medicines are available in the market, mainly targeting the human serotonin transmitter (hSERT) and inhibiting its uptake. Although sulfur and selenium-based amino acid residues are present in our body, no such sulfur- or selenium-based drugs are reported to treat depression, to the best of our knowledge. Herein, we propose to substitute the oxygen atom(s) of the paroxetine molecule with the sulfur and/or selenium atoms and will find out the best drug among them computationally. The help of density functional theory followed by molecular docking will unveil the protein-ligand (hSERT-drug) structures and their binding energies. The molecular dynamics will also corroborate the study. The different rules will dictate the best drug among them. This computational study will guide the experimentalist in synthesizing the proposed drug. It is a step forward to eradicate depression from the society.