Quantum computational, spectroscopic and molecular docking investigations on 4-Acetylamino-benzoic acid methyl ester: A prospective anticancer drug

• Published in: Chemical Data Collections Vol. 26; p. 100352
• Main Authors: Rahuman, M. Habib, Muthu, S., Raajaraman, BR, Raja, M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.04.2020
• Subjects: DFT; Fukui function; Molecular docking; NBO; NLO; NLO; Fukui function; NBO; DFT; Molecular docking
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2020.100352

•Vibrational frequencies are compared with simulated values.•AIM topological studies.•O2-C11 bond has high binding energy and stability.•The reactive areas are identified using MEP and Fukui function.•NLO studies.•docking studies show that binding energy of −6.94 kcal/mol. The title compound 4-Acetylamino-benzoic acid methyl ester (4ABCME) was characterized by 1H NMR, 13C NMR, UV–Vis, FT-IR, and FT-Raman spectral analyses and also studied by quantum chemical theory. The molecular geometry of the molecule has been optimized. The vibrational frequencies with the infrared absorptions and the Raman scattering are explained experimentally and theoretically. Topological studies were carried out on the molecule by AIM theory. From HOMO and LUMO energies, the charge transfer mechanism of the title compound has been obtained. By using natural bond orbital analysis (NBO), charge delocalization that arises from hyper conjugative interactions and the stability of the molecule were explained. The reactive areas of 4ABCME are thoroughly studied by MEP and Fukui function. The pharma applications of 4ABCME with different receptors have been identified by molecular docking which is a drug design tool that shows the anti-cancer activity of the molecule. [Display omitted]