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

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.

Automated summary

This study reports the synthesis of a HQ derivative using a one-pot multicomponent synthesis and characterizes it using experimental and theoretical methods. The results show good agreement between experimental and theoretical data, confirming the accuracy of the synthesized product. Various computational methods were employed to analyze the molecular structure, electronic transport, and interaction with proteins.