Design, synthesis, DFT computations, spectroscopic features, topology, molecular Docking, in silico predictions and biological evaluation of 9-ethyl-3-[2-(2-thienyl)vinyl]-9H-carbazole as probable anti-proliferative agent
Abstract
Carbazole derivatives show more significant but limited biological activities, which can be improved by structure modifications. In the research article, we report the eco-friendly synthesis, optimized structure, quantum chemical approaches and biological evaluations of the 9-ethyl-3-[2-(2-thienyl)vinyl]-9H-carbazole (9HETV) compound. Optimized geometrical factors were computed in ground state and matched very well with X-ray crystallographic data. The measured FT-IR and FT-Raman spectra were recorded and associated with corresponding scaled vibrational wavenumbers, which were calculated theoretically. The NMR chemical signals of the synthesized compound in the DMSO solvent phase were employed by the gauge-including atomic orbitals (GIAO) approach and are fully well-matched with experimental results. UV-Vis absorption spectra were employed by applying time dependant-density functional theory (TD-DFT) techniques. Hirshfeld surface (HS) analysis of 9HETV molecule is used to determine the strong intermolecular contacts. Additionally, the molecular electrostatic potential, molecular orbital theory, chemical reactivity and atomic charges were also determined and thoroughly explained. Interestingly, the biological qualities of the title compound were predicted to make their drug-likeness properties and SwissADMET prediction was performed to investigate the drug activities.The computer-aided docking analysis was interpreted and docked. The 9HETV compoundmay reveal anticancer…
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