TY - JOUR
T1 - Spectroscopic investigation (FT-IR and FT-Raman), vibrational assignments, HOMO-LUMO analysis and molecular docking study of 1-hydroxy-4,5,8-tris(4-methoxyphenyl) anthraquinone
AU - Renjith, R.
AU - Sheena Mary, Y.
AU - Tresa Varghese, Hema
AU - Yohannan Panicker, C.
AU - Thiemann, Thies
AU - Shereef, Anas
AU - Al-Saadi, Abdulaziz A.
N1 - Funding Information:
RR thanks University Grants Commision, India , for a research fellowship. The authors would like to thank the computational facility provided by King Fahd University of Petroleum and Minerals, Saudi Arabia .
Publisher Copyright:
© 2015 Elsevier Ltd.
PY - 2015/8/22
Y1 - 2015/8/22
N2 - FT-IR and FT-Raman spectra of 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthraquinone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations were used to assign the vibrational bands obtained experimentally. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. From the MEP plot it is clear that the negative electrostatic potential regions are mainly localized over carbonyl group. There is some evidence of a region of negative electrostatic potential due to π-electron density of the benzo groups. Molecular docking study shows that methoxy groups attached to the phenyl rings and hydroxyl group are crucial for binding and the title compound might exhibit inhibitory activity against PI3K and may act as an anti-neoplastic agent.
AB - FT-IR and FT-Raman spectra of 1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthraquinone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations were used to assign the vibrational bands obtained experimentally. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. From the MEP plot it is clear that the negative electrostatic potential regions are mainly localized over carbonyl group. There is some evidence of a region of negative electrostatic potential due to π-electron density of the benzo groups. Molecular docking study shows that methoxy groups attached to the phenyl rings and hydroxyl group are crucial for binding and the title compound might exhibit inhibitory activity against PI3K and may act as an anti-neoplastic agent.
KW - Anthraquinone: A. types of material
KW - DFT: C. TECHNIQUES
KW - FT-IR: C. techniques
KW - FT-raman: C. techniques
KW - Molecular docking: C. techniques C
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U2 - 10.1016/j.jpcs.2015.07.024
DO - 10.1016/j.jpcs.2015.07.024
M3 - Article
AN - SCOPUS:84939803573
VL - 87
SP - 110
EP - 121
JO - Journal of Physics and Chemistry of Solids
JF - Journal of Physics and Chemistry of Solids
SN - 0022-3697
ER -