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

Aysha FatimaS.O.S in Chemistry, Jiwaji University, Gwalior, Madhaya Pradesh, IndiaGhazala KhanumS.O.S in Chemistry, Jiwaji University, Gwalior, Madhaya Pradesh, IndiaDau D. AgrawalS.O.S in Chemistry, Jiwaji University, Gwalior, Madhaya Pradesh, IndiaSanjay K. SrivastavaS.O.S in Chemistry, Jiwaji University, Gwalior, Madhaya Pradesh, IndiaRay J. ButcherDepartment of Chemistry, Howard University, Washington, District of Columbia, USAS. MuthuMusheer AhmadDepartment of Applied Chemistry, Faculty of Engineering and Technology, ZHCET, Aligarh Muslim University, Aligarh, IndiaKhaled AlthubeitiDepartment of Chemistry, College of Science, Taif University, Taif, Saudi ArabiaNazia SiddiquiDepartment of Chemistry, Dayalbagh Educational Institute Agra, Agra, Uttar Pradesh, IndiaSaleem Javed

2022en

ABI

Annotatsiya

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.

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Identifikatorlar

DOI: 10.1080/10406638.2022.2089174

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