Backing of 2-(diethylamino)-N-(2, 6-dimethylphenyl)-acetamide with molecular, electronic and docking studies

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.

Keywords

• DFT
• NBO
• Electrochemical measurements
• Molecular docking