DOCKING AND SPECTRAL INVESTIGATIONS (FT-IR, FT-RAMAN, NMR, UV-VIS) ON 7-HYDROXYL-4-CHROMONE USING QUANTUM COMPUTATIONAL (DFT) ANALYSIS

K. Jayasheela, S. Periandy, S.Xavier, K. Niveditha

Abstract: Vibrational analysis of 7-hydroxy-4-chromone is carried out by using FT-IR and FT-Raman spectroscopic techniques. Gaussian computational calculations were performed using B3LYP method with 6-311++G (d, p) basis set. The results reveal that the lone pair transition has higher stabilization energy compared to all other atoms. The 1H and 13C NMR chemical shifts are calculated using the Gauge-Including Atomic Orbital (GIAO) functional along with B3LYP/6-311++G (d, p). The study on the electronic and optical properties; absorption wavelength, frontier molecular orbital and Molecular electrostatic potential (MEP) exhibit the high reactivity nature of the molecule. The docking study shows the antimutagenic activity in E.coliinosine triphospate pyrophoshatase RgdB in comples with IMP anthracis protein.

Keywords: Docking, FT-IR, FT-RAMAN, NMR, UV-vis

DOI: https://doi.org/10.15623/ijret.2018.0702008