Depression calls for attention since it affects around 5% of the world's population and investigators are encouraged to develop effective antidepressants. According to the monoamine-deficiency hypothesis, the underlying pathophysiology of depression is that it occurs when the brain lacks certain neurotransmitters (such as serotonin, norepinephrine, or dopamine). The neurotransmitter serotonin has received the greatest attention in relation to depression. According to studies, 5-MeO-DMT (5-methoxy-N, N-dimethyltryptamine) elevates intersynaptic serotonin levels when administered as a single inhalation of vapour from dried toad secretion and produces higher life satisfaction, convergent thinking, higher ratings of mindfulness, and lower ratings of depression and anxiety. It also lowers biomarkers of stress such as cortisol. But 5-MeO-DMT is a psychedelic that has hallucinogenic effects, so a comparative study between 5-MeO-DMT and its non-hallucinogenic analogue 7-MeO-DMT (7-methoxy-N, N-dimethyltryptamine) is performed in order to compare its binding affinity, stability of ligand within the active site through computational studies. In order to determine whether 7-MeO-DMT can be a potential candidate as an anti-depressant. 5-MeO-DMT and 7-MeO-DMT were sketched using Marvin and molecular docking studies were performed using XP (extra precision) docking in order to evaluate the binding interaction accomplished by protein-ligand complex. The Gilde XP docking data indicated the GScores of 5-MeO-DMT (-8.01kcal/mol) and 7-MeO-DMT (-7.92kcal/mol), furthermore MM-GBSA indicated a binding free energy (ΔBind) of -51.68 and 73.25 kcal/mol respectively where 7-MeO-DMT performed better than that of 5-MeO-DMT. Calculations were also made for other ligand characteristics such radius gyration, molecular surface area, solvent accessible surface area, and polar surface area.