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The structure of N-[1-(1-benzothien-2-yl)ethyl]-N-hydroxyurea (C11H12N2O2S, Zileuton) was investigated on the basis of spectroscopic data and theoretical calculations. The optimized geometry, intensity and frequency of the vibrational bands of the compound was obtained by Density Functional Theory(DFT) using B3LYP/6-31+G(d,p) basis set. The FT-IR and FT-Raman spectra of the Zileuton were recorded in the range of 4000–400 cm−1 and 4000–400 cm−1, respectively. The harmonic vibrational frequencies were calculated and scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. A detailed interpretation of the FT-IR and FT-Raman spectra were also reported based on Potential Energy Distribution (PED). To confirm the potential of Zileuton molecule in the area of pharmaceutics, we have also calculated a series of drug likeness parameters. Possibly important biological activity of Zileuton molecule was also confirmed by molecular docking study.

international journal of current research and review

Molecular Docking, Quantum Chemical Analyses of Molecular Structure and Spectroscopic Investigations of N-[1-(1- Benzothien-2-yl)ethyl]-N-hydroxyurea: A Combined Experimental and Theoretical Studies