Chemical reactivity, solvent effects, spectroscopic (FTIR, Raman, SERS, UV–Visible), Hirshfeld analyses and antimalarial investigation of 3-Acetylbenzoic acid

Abstract

The antimalarial compound 3-AcetylBenzoic acid (3ABA) was characterized by spectroscopic and UV–Visible spectral techniques. The most stable structure of 3ABA molecule was studied for PES analysis. The geometrical optimization, spectral investigations (Infrared and Raman were performed), electronic transitions and the energy gap between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) and chemical nature of the title molecule were described (gas and solvation phase) for UV–Visible investigations. The adsorption energy is almost the same for Au and Ag, causing the nmCs to form stable clusters with Au and Ag. In all complexes with 3ABA, Raman spectra reveal an improvement. The donor acceptor's interaction and stabilization energy were analysed by Natural Bond Orbital (NBO) analyses. The chemical reactivity of the title molecule is illustrated using Molecular Electrostatic Potential (MEP), Electron Localized Function (ELF), Localized Orbital Locator (LOL), and Hirshfeld analyses. The antimalarial and antibacterial activities were investigated for Enogl acyl carrier proteins (1NHG, 4M89) using molecular docking analysis.

Keywords

• DFT
• FTIR
• MEP
• Molecular docking