Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent
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. Polariza...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423002724 |
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| author | S. Gayathri M. Saravanakumar R. Rajesh S. Sakthivel A. Manikandan K. Venkata Prasad S. Muthu Saleem Javed |
| author_facet | S. Gayathri M. Saravanakumar R. Rajesh S. Sakthivel A. Manikandan K. Venkata Prasad S. Muthu Saleem Javed |
| author_sort | S. Gayathri |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-08T21:11:16Z |
| format | Article |
| id | doaj.art-4522add568a64587b5e262afc3bb7481 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2025-03-21T16:25:55Z |
| publishDate | 2024-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-4522add568a64587b5e262afc3bb74812024-06-17T05:59:33ZengElsevierChemical Physics Impact2667-02242024-06-018100433Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agentS. Gayathri0M. Saravanakumar1R. Rajesh2S. Sakthivel3A. Manikandan4K. Venkata Prasad5S. Muthu6Saleem Javed7Department of Physics, Gobi Arts And Science College, Gobichettipalayam 638453, Tamil Nadu, India; Corresponding author.Department of Physics, Gobi Arts And Science College, Gobichettipalayam 638453, Tamil Nadu, IndiaDepartment of Physics, Vel Tech High Tech Dr. Rangarajan Dr. Sakunthala Engineering College (Autonomous), Avadi, Chennai, 600 062, Tamil Nadu, IndiaDepartment of Physics, Panimalar Engineering College, Chennai 600 123, Tamil Nadu, IndiaDepartment of Chemistry, Karpagam Academy of Higher Education, Coimbatore 641021, Tamil Nadu, India; Centre for Material Chemistry, Karpagam Academy of Higher Education, Coimbatore 641021, Tamil Nadu, IndiaDepartment of Physics, Vignan's Institute of Engineering for women, Visakhapatnam, Andhra Pradesh, 530049, IndiaDepartment of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604 407, Tamil Nadu, IndiaDepartment of Chemistry, Jamia Millia Islamia, New Delhi, 110025, Delhi, IndiaThe 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.http://www.sciencedirect.com/science/article/pii/S2667022423002724DFTNBOSolvationMEPMolecular docking |
| spellingShingle | S. Gayathri M. Saravanakumar R. Rajesh S. Sakthivel A. Manikandan K. Venkata Prasad S. Muthu Saleem Javed Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent Chemical Physics Impact DFT NBO Solvation MEP Molecular docking |
| title | Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent |
| title_full | Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent |
| title_fullStr | Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent |
| title_full_unstemmed | Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent |
| title_short | Molecular structure, different solvents interaction, thermodynamic, electronic, topological, and chemical behaviors of cis-2,6-dimethylpiperazin- anti depression agent |
| title_sort | molecular structure different solvents interaction thermodynamic electronic topological and chemical behaviors of cis 2 6 dimethylpiperazin anti depression agent |
| topic | DFT NBO Solvation MEP Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423002724 |
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