Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)

Abstract

The synthesis of a HQ derivative using a one-pot multicomponent synthesis is reported. Single crystal X-Ray diffraction at 293 K was used to characterize the material, which was then investigated theoretically using the DFT method. The 3 D Hirshfeld surface and 2 D fingerprint plots were created and linked with the XRD results to elucidate intermolecular interactions in the crystal lattice. In addition, FT-IR, UV-Vis, 1H, and 13 C were used to support the synthesis. Theoretical data calculated via DFT/6-311++G(d,p) level, matched to experimental single crystal X-ray diffraction bond lengths and bond angle parameters, NMR and FT-IR spectra, coincides with experimental data. The time dependent (TD-DFT) results correlates with the experimental electronic absorption measurements. Mulliken population analysis, Molecular Electrostatic Potential analysis (MEP), and Electron Localization Function (ELF) study were also performed. TD-DFT and HOMO/LUMO computations were used to examine the electron transport. Molecular docking using 7 protein receptors and drug Likeness were used to find the best ligand-protein interactions.