Publication

Abstract : This work explores the potential of NEMA (2-(4-nitrophenoxy) ethyl methacrylate) as an anti-Alzheimer's drug molecule using a range of spectroscopic methods, such as FT-IR, FT-Raman, UV-visible, and NMR, as well as bioactivity investigations, including molecular docking analysis and in vivo studies. DFT studies have been done by using the B3LYP/6–311++ G (d, p) level of theory, which are in good agreement with the experimental results. MEP analysis gives insight about the reactive sites present in NEMA. TD-DFT analysis in accordance with FMO studies reveals the electronic excitation properties, which are confirmed by the experimental UV-visible spectrum and Tauc plot. The normal modes of vibrations of NEMA have been assigned by using the Molvib program with the aid of experimental vibrational spectra. NBO analysis emphasizes the intramolecular hyperconjugative interactions that responsible for the bioactive nature of NEMA. Weak interaction exist among the atoms of the title compound were figured out by using RDG analysis. Structural peculiarities of NEMA have been clearly understood by NMR analysis. ADME/pharmacokinetic prediction established the oral active potential of NEMA. Docking analysis of NEMA with target protein 3DU8 reveals its ability to be involved in GSK-3 kinase. An in vivo analysis using a Drosophila model is used for the experimental analysis of the anti-Alzheimer’s behavior of the title compound. Binding interaction analysis with TAAR1 protein (Q96RJO) highlights the capability of NEMA as an antipsychotic candidate.