Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2,6-bis(4-fluorophenyl)piperidin-4-one: A potent anti-Alzheimer agent

This study included experimental analysis, FT-Raman, FT-IR, UV-Vis and NMR with theoretical investiga-tions of 3-(2-chloroethyl)-2,6-bis(p-fluorophenyl)piperidin-4-one [abbreviated as CEFP] molecule. To sup-port experimental results, the DFT approach using the functional B3LYP and the basis set 6-311 ++ G(d,p) performed theoretical quantum calculations (optimized structure and technical analyses). In gas phase, infrared and optimized calculations have been performed, whereas the NMR calculation was carried out using tetramethylsilane (TMS) solvation. The DFT/TD-DFT method was used to investigate the excited states of the CEFP compound's UV-Visible spectrum using the basis set 6-311 ++ G(d,p). The Potential En-ergy Distribution Analysis (PED) of the title chemical was performed using VEDA4 software, and the find-ings were verified and matched to the FT-IR experimental spectral data. The surface of Hirshfeld on CEFP compound was performed utilizing the Crystal Explorer program. Topological (AIM, RDG) investigations were performed to investigate molecular characteristics. Furthermore, HOMO, LUMO, and MEP investiga-tions of the title molecule were performed. The Molecular docking investigation among CEFP compound with the protein PDB: 6LVM was performed employing AutoDockVina software. Finally, the SwissADME web tool was used to investigate the CEFP molecule's physicochemical and pharmacokinetic properties.(c) 2022 Elsevier B.V. All rights reserved.

Automated summary

This study conducted experimental and theoretical investigations on the CEFP molecule, including analysis of its spectral properties, molecular characteristics, and molecular docking. The results provide a foundation for further understanding the chemical properties and pharmacological effects of this molecule.