期刊名称：Beni-Suef University Journal of Basic and Applied Sciences
印刷版ISSN：2314-8535
电子版ISSN：2314-8543
出版年度：2017
卷号：6
期号：3
页码：293-300
DOI：10.1016/j.bjbas.2017.04.012
语种：English
出版社：Elsevier
摘要：Highlights • Molecular aspects like HOMO-LUMO, Chemical reactivity descriptors. • Stability of the molecule has been anatomized using NBO. • Molecular docking scan. Abstract 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.
