Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide
N-[2-(7-methoxynaphthalen-1-yl) ethyl] acetamide (AGL), a potentially antidepressant chemical molecule, was examined through quantum computational investigations and assessed using theoretical DFT analysis. The different functional groups are identified using FT-IR analysis and these results are con...
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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/S2667022424000835 |
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| author | G. Kanimozhi S. Tamilselvan A. Saral S. Kaleeswaran E. Geetha A. Manikandan S. Muthu |
| author_facet | G. Kanimozhi S. Tamilselvan A. Saral S. Kaleeswaran E. Geetha A. Manikandan S. Muthu |
| author_sort | G. Kanimozhi |
| collection | DOAJ |
| description | N-[2-(7-methoxynaphthalen-1-yl) ethyl] acetamide (AGL), a potentially antidepressant chemical molecule, was examined through quantum computational investigations and assessed using theoretical DFT analysis. The different functional groups are identified using FT-IR analysis and these results are contrasted against the simulated spectra. The modes of oscillations were analysed theoretically. The HOMO-LUMO band gap energy was determined for both gaseous and solvent phases (water, methanol, ethanol, and DMSO). Molecular Electrostatic Potential predictions are done to analyse the electrophilic and nucleophilic centres. UV–Vis spectra is performed for the title compound in various solvent. Fukui function, Mulliken charges, ELF, LOL, and RDG were also analysed theoretically. Additionally, molecular docking studies also explored, hydrogen bond length and binding energy were determined. The bioactivity of the compound is recognised by these present studies. |
| first_indexed | 2024-03-07T16:52:52Z |
| format | Article |
| id | doaj.art-2c9c3865afae4cd0aaa525326b7678e6 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2025-03-21T16:24:41Z |
| publishDate | 2024-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-2c9c3865afae4cd0aaa525326b7678e62024-06-17T05:59:53ZengElsevierChemical Physics Impact2667-02242024-06-018100539Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamideG. Kanimozhi0S. Tamilselvan1A. Saral2S. Kaleeswaran3E. Geetha4A. Manikandan5S. Muthu6Department of Physics, Aringar Anna Govt. Arts college, Cheyyar 604407, Tamilnadu, India; Department of Physics, Arulmigu Subramaniya Swamy Govt. Arts College, Tiruttani 631209, Tamilnadu, IndiaDepartment of Physics, Aringar Anna Govt. Arts college, Cheyyar 604407, Tamilnadu, IndiaDepartment of Chemistry, Panimalar Engineering College, Chennai – 600123, Tamilnadu, IndiaDepartment of Physics, Madras Christian College, Chennai-600059, Tamilnadu, IndiaDepartment of Mathematics, Sri Chandrasekharendra Saraswathi viswa Mahavidyalaya, Enathur, Kanchipuram 631561, 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, Aringar Anna Govt. Arts college, Cheyyar 604407, Tamilnadu, India; Corresponding author.N-[2-(7-methoxynaphthalen-1-yl) ethyl] acetamide (AGL), a potentially antidepressant chemical molecule, was examined through quantum computational investigations and assessed using theoretical DFT analysis. The different functional groups are identified using FT-IR analysis and these results are contrasted against the simulated spectra. The modes of oscillations were analysed theoretically. The HOMO-LUMO band gap energy was determined for both gaseous and solvent phases (water, methanol, ethanol, and DMSO). Molecular Electrostatic Potential predictions are done to analyse the electrophilic and nucleophilic centres. UV–Vis spectra is performed for the title compound in various solvent. Fukui function, Mulliken charges, ELF, LOL, and RDG were also analysed theoretically. Additionally, molecular docking studies also explored, hydrogen bond length and binding energy were determined. The bioactivity of the compound is recognised by these present studies.http://www.sciencedirect.com/science/article/pii/S2667022424000835DftNboMep, Uv-VisMultiwave functionMolecular docking |
| spellingShingle | G. Kanimozhi S. Tamilselvan A. Saral S. Kaleeswaran E. Geetha A. Manikandan S. Muthu Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide Chemical Physics Impact Dft Nbo Mep, Uv-Vis Multiwave function Molecular docking |
| title | Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide |
| title_full | Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide |
| title_fullStr | Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide |
| title_full_unstemmed | Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide |
| title_short | Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide |
| title_sort | molecular structure elucidation quantum computational approach solvent impact analysis topological investigation and molecular docking of n 2 7 methoxynaphthalen 1 yl ethyl acetamide |
| topic | Dft Nbo Mep, Uv-Vis Multiwave function Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2667022424000835 |
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