Computational investigation of m-acetamide and 3MPAEA: Characterization, toxicity, and molecular docking and dynamic analyses.

Abstract

In this study, 2-(3-methoxyphenylamino)-2-oxoethyl acrylate (3MPAEA) molecule was synthesized in two steps. In the first step, 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) was obtained. Density functional theory (DFT) calculations were performed to obtain information about the electronic and structural properties of the synthesized molecules. The Raman Spectrum and UV-Visible analysis were calculated using the Gaussian package program. Additionally, Natural Bond Orbital (NBO) Analysis, Electron Localization Function (ELF), Electrostatic Potential Map (ESP), Average Local Ionization Energy (ALIE), and the toxicological properties of the molecules were examined. Simultaneously, molecular docking and dynamic analyses were conducted to investigate the interaction of m-acetamide and 3MPAEA with proteins involved in nuclear receptor signaling pathways, stress response pathways, molecular initiating events, and metabolism, as identified in the protox analysis. The findings aligned with the protox analysis results. The results obtained provide new insights into the electronic and toxicological properties of these molecules.