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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
