Molecular Docking and Spectroscopic Analysis of (Z)-3-(3-chloro-2,6-difluorophenyl)-1-(1H-imidazol-1-yl)prop-2-en-1-one
Keywords:
DFT, FTIR, FT-Raman, Antimicrobial, Molecular docking.Abstract
Theoretical and experimental FT-IR and FT-Raman spectra characterization of 2(Z)-3-(3-chloro-2,6-difluorophenyl)-1-(1H-imidazol-1-yl)prop-2-en-1-one were recorded and calculated. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The molecular geometry (bond length, bond angle) and vibrational frequencies of the title compounds have been calculated by using DFT/B3LYP method with 6-311++G(d,p) basis set. The title compounds were screened in vitro for antimicrobial activity against three bacterial and three fungal strains. Molecular docking studies reveal that title compound play a vital role in bonding and results draw us to the concluded that title compound inhibit different antimicrobial proteins and that have good biological activities.
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