Background: Major depressive disorder (MDD) is a significant and, in extreme instances, a fatal condition. Notwithstanding comprehensive study, understanding of the etiology, particular processes, and regulatory pathways of the disease remains insufficient. Prior research has demonstrated that monoterpene derivatives had significant antidepressant properties. Nonetheless, its mechanisms remain inadequately comprehended. The objective of our research is to elucidate the mechanisms of monoterpene derivatives in the treatment of depression. Purpose: The aim of current investigation is to reveal the mechanisms of monoterpene derivatives in treating depression. Methodology: Scientific validation of the current investigation was done by computational based molecular docking study of selected lead molecules against NOS enzyme. Result: The molecular docking results indicating binding energies of -5.2, -5.75, and -5.5 kcal/mol for α-pinene, limonene, and carveol, respectively. The IC50 values are 0.12, 0.10, and 0.11 for α-pinene, limonene, and carveol, respectively. Conclusion: The findings indicated that each selected lead chemical for additional investigation shown significant inhibitory activity against NOS, hence revealing its anti-depressant potential.