Vibrational spectroscopic studies and molecular docking of 10,10-Dimethylanthrone.

FT-IR and FT-Raman spectra of 10,10-Dimethylanthrone were recorded and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign vibrational bands obtained experimentally. In its most stable form, the title compound maintains C2v symmetry as determined by XRD results, where both methyl groups are staggered with respect to the corresponding C23-C24 and C23-C28 bonds. The geometrical parameters (B3LYP/6-311++G(d,p)(5D,7F)) of the title compound are in agreement with the XRD results. The calculated HOMO and LUMO energies allow the calculations of atomic and molecular properties and they also showed that charge transfer occurs in the molecule. A detailed molecular picture of the title compound and its interactions were obtained from NBO analysis. As seen from the MEP map, negative potential regions are localized over the carbonyl group and are possible sites for electrophilic attack. The title compound, 10,10-Dimethylanthrone forms a stable complex with human topoisomerase-II as is evident from the ligand-receptor interactions and show appreciable antineoplastic activity.