Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies
In this study, the anaesthetic compound 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide (DEAL) was optimized with the B3LYP-6-311+G (d, p) density functional theory method. Hyper conjugative interactions revealed the bioactivity of the molecule by natural bond orbital analysis. The current–potent...
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| Format: | Article |
| Language: | English |
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SpringerOpen
2017-09-01
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| Series: | Beni-Suef University Journal of Basic and Applied Sciences |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2314853516301433 |
| _version_ | 1811291546073432064 |
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| author | J. Deva Anban Sayantan Pradhan C. James |
| author_facet | J. Deva Anban Sayantan Pradhan C. James |
| author_sort | J. Deva Anban |
| collection | DOAJ |
| description | In this study, the anaesthetic compound 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide (DEAL) was optimized with the B3LYP-6-311+G (d, p) density functional theory method. Hyper conjugative interactions revealed the bioactivity of the molecule by natural bond orbital analysis. The current–potential curves were noted at well-defined scan rates by cyclic voltammetry. The solvation free energy was calculated by applying the solvation model on density. Molecular docking simulations were carried out to understand the pharmacokinetic behaviour of the drug. Besides, total energy levels of HOMO-LUMO orbitals, Mulliken atomic charges, natural population analysis and polarizability properties of the molecule were calculated. We found that the secondary amide increases the stability of this molecule. The π → π∗ interactions increase the biological activity of the compound, leading to a very high stabilization. |
| first_indexed | 2024-04-13T04:31:00Z |
| format | Article |
| id | doaj.art-0a3356c35fb44f20a05514c9211b105d |
| institution | Directory Open Access Journal |
| issn | 2314-8535 |
| language | English |
| last_indexed | 2024-04-13T04:31:00Z |
| publishDate | 2017-09-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Beni-Suef University Journal of Basic and Applied Sciences |
| spelling | doaj.art-0a3356c35fb44f20a05514c9211b105d2022-12-22T03:02:19ZengSpringerOpenBeni-Suef University Journal of Basic and Applied Sciences2314-85352017-09-016329330010.1016/j.bjbas.2017.04.012Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studiesJ. Deva Anban0Sayantan Pradhan1C. James2Department of Physics, Pioneer Kumaraswamy College, Nagercoil 629003, Tamil Nadu, IndiaDepartment of Chemistry, Jadavpur University, Kolkata 700 032, West Bengal, IndiaDepartment of Physics and Research Centre, Scott Christian College (Autonomous), Nagercoil 629003, Tamil Nadu, IndiaIn this study, the anaesthetic compound 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide (DEAL) was optimized with the B3LYP-6-311+G (d, p) density functional theory method. Hyper conjugative interactions revealed the bioactivity of the molecule by natural bond orbital analysis. The current–potential curves were noted at well-defined scan rates by cyclic voltammetry. The solvation free energy was calculated by applying the solvation model on density. Molecular docking simulations were carried out to understand the pharmacokinetic behaviour of the drug. Besides, total energy levels of HOMO-LUMO orbitals, Mulliken atomic charges, natural population analysis and polarizability properties of the molecule were calculated. We found that the secondary amide increases the stability of this molecule. The π → π∗ interactions increase the biological activity of the compound, leading to a very high stabilization.http://www.sciencedirect.com/science/article/pii/S2314853516301433DFTNBOElectrochemical measurementsMolecular docking |
| spellingShingle | J. Deva Anban Sayantan Pradhan C. James Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies Beni-Suef University Journal of Basic and Applied Sciences DFT NBO Electrochemical measurements Molecular docking |
| title | Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies |
| title_full | Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies |
| title_fullStr | Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies |
| title_full_unstemmed | Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies |
| title_short | Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies |
| title_sort | backing of 2 diethylamino n 2 6 dimethylphenyl acetamide with molecular electronic and docking studies |
| topic | DFT NBO Electrochemical measurements Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2314853516301433 |
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