Molecular structure elucidation -Quantum computational approach, Solvent impact analysis, topological investigation and Molecular docking of N -[2-(7-methoxynaphthalen- 1 -yl) ethyl] acetamide

Abstract

N-[2-(7-methoxynaphthalen-1-yl) ethyl] acetamide (AGL), a potentially antidepressant chemical molecule, was examined through quantum computational investigations and assessed using theoretical DFT analysis. The different functional groups are identified using FT-IR analysis and these results are contrasted against the simulated spectra. The modes of oscillations were analysed theoretically. The HOMO-LUMO band gap energy was determined for both gaseous and solvent phases (water, methanol, ethanol, and DMSO). Molecular Electrostatic Potential predictions are done to analyse the electrophilic and nucleophilic centres. UV–Vis spectra is performed for the title compound in various solvent. Fukui function, Mulliken charges, ELF, LOL, and RDG were also analysed theoretically. Additionally, molecular docking studies also explored, hydrogen bond length and binding energy were determined. The bioactivity of the compound is recognised by these present studies.

Keywords

• Dft
• Nbo
• Mep, Uv-Vis
• Multiwave function
• Molecular docking