Spectroscopic and molecular docking studies on 1-Hydroxyanthraquinone: A potent ovarian cancer drug

Abstract

In the present study, the structural and spectroscopic investigations of1-Hydroxyanthraquinone molecule were performed using density functional theory quantum chemical calculations and validated by experimentally. In addition, the inhibitory nature of the title molecule was evaluated using molecular docking analysis. The potential energy surface scan was performed and the most stable molecular structure of the molecule was predicted. The molecular structure of the molecule was optimized and the harmonic vibrational wavenumbers of the molecule were calculated. The vibrational wavenumbers were also observed using FT-IR and FT-Raman spectra of the molecule. The calculated and observed vibrational wavenumbers were assigned. The 13C NMR isotropic chemical shift values of the molecule were calculated in DMSO solution and compared with the experimental data. The UV–Vis absorption spectrum of the molecule was computed in liquid phase (ethanol) and compared with the observed spectrum. Frontier molecular orbitals analysis reveals the molecular reactivity and kinetic stability of the molecule. The Mulliken atomic charge distribution, Fukui function and molecular electrostatic potential surface analysis of the molecule validate the reactive nature of the HAQ molecule. The natural bond orbital analysis indicates that the title molecule is bioactive in nature. The molecular docking analysis confirms that the title molecule acts as a good inhibitor of cyclooxygenase-1 protein than other selected proteins, which is overexpressed in some ovarian cancer cells. Hence, the present study paves the way for designing the novel drugs for the treatment of ovarian cancer.