Spectroscopic, computational investigation, anti-bacterial, docking and cytotoxicity studies on 7-hydroxycoumarin as potent anti-breast cancer agent

7-hydroxycoumarin (7HC) has been calculated in this study utilizing the 6-311++G (d,p) basis set and the Becke-3-Lee-Yang-Parr density functional approaches. The fundamental frequencies and geometric optimization are known. FTIR, FT-Raman and UV-Vis spectra of the substance are compared between its computed and observed values. The energy gap between HOMO-LUMO and molecule electrostatic potentials has been represented by charge density distributions that may be associated with the biological response. Time-dependent DFT calculations in three different solvents (DMSO, ethanol, and chloroform) were carried out to ascertain the electronic properties and energy gap values using the same basis set. Molecular orbital contributions are investigated by using the overlap population (OPDOS), partial (PDOS), and total (TDOS) densities of states. Natural bond analysis (NBO) was used to look at the molecule's many intra and intermolecular connections. The Fukui function and Mulliken analysis have been explored on the atomic charges of the molecule. To display the intermolecular interactions in the crystalline state, the Hirshfeld surface analysis has been performed. The NMR chemical shifts for 1H and 13C in various solvents have been computed using the gauge-independent atomic orbital technique. ADMET prediction and molecular docking were used to show the pharmacological similarities. Studies on the antibacterial and cytotoxic properties of the molecule have also been carried out. This chemical is a promising therapeutic option for the treatment of breast cancer, as demonstrated by its biological and computational features.