INVESTIGATION OF ANTI-DEPRESSANT POTENTIAL OF 2-(4-METHYL PIPERAZIN-1-YL) ACETOHYDRAZIDE-SYNTHESIS, DFT AND DOCKING STUDY

2-(4-methyl piperazin-1-yl) acetohydrazide was synthesized. The combined practice of IR, 1H NMR, and mass spectrometry established the structure of the synthesized compound. Geometry optimization was performed using DFT at the B3LYP level, employing the basis set 6-31G (d, p). For the optimized structure, surfaces were created to study excited state properties such as electrostatic potential mapped density, highest occupied molecular orbital, lowest unoccupied molecular orbital, ionization energy, and electron affinity. Electric dipole moment, bond length, and angles were computed using the same basis set for the optimized structure. ADMET prediction revealed that the compound possesses the ability to cross the blood-brain barrier and is non-toxic. Further Molecular docking studies with Human Monoamine Oxidase A were carried out to predict the mono-amine inhibitory potential of the compound. The compound revealed better energy scores than the standard. The synthesized compound was evaluated from all aspects concerning essential structural features as well as interaction patterns against selected receptors to be an effective antidepressant. This study would provide an excellent platform to further explore the acetohydrazide derivative toward designing and developing potent and target-specific drug candidates with enhanced binding affinities as an antidepressant.