Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent

Abstract

The Cis-2,6-Dimethylpiperazin has undergone wave function analysis to determine the topological characteristics. The vibrational and ultraviolet-visible spectroscopy investigations were carried out. By advocating Density Functional Theory as a technique, the optimized structure is computed. Polarizability, nucleophilicity, and electrophilicity have also been estimated using Non-Linear Optics, Fukui, and Molecular Electro Static Potential. Additionally, the Highest occupied molecular orbital to Lowest unoccupied molecular orbital studies were carried out to know biological activity. It has been hypothesized that drug-like properties can explain a biological reaction. We predicted and examined the various thermodynamic properties. In addition to previous studies, the docking process was employed to calculate the energies of binding and size of bonding hydrogen with various proteins. This work describes molecular, electrical, chemical, and biological actions.

Keywords

• DFT
• NBO
• Solvation
• MEP
• Molecular docking