Structure, Spectroscopic Investigation, Molecular Docking and In vitro Cytotoxicity Studies on 4,7-dihydroxycoumarin: A Breast Cancer Drug

Coumarin derivatives are broadly used as anti-inflammatory, antioxidants, anticancer, and antiviral drugs in recent years. In particular, hydroxy coumarins have great importance because of their various biological and pharmacological purposes. The quantum chemical studies of 4,7-dihydroxycoumarin (DHC) have been performed using the cc-pVTZ level of basis set. The DHC molecular structure has been optimized and the computed frequency assignments have been correlated well with the experimental results. The experimental C-13 NMR shifts of DHC have been compared with the computed C-13 NMR in the dimethyl sulfoxide (DMSO) solution using the Gauge-invariant atomic orbital (GIAO) method. The electron delocalization within the DHC is shown by highest occupied molecular orbitals (HOMO)-lowest unoccupied molecular orbitals (LUMO) energy analysis, and the resulting small energy gap value reveal the molecule's bioactive characteristics. The natural bond orbital (NBO) analysis approves the bioactive property of the DHC molecule. The DHC compound has a cytotoxic impact on the MCF-7 breast cancer cell line, according to in vitro cytotoxicity studies. The docking study approves that the DHC works as a new inhibitor of breast cancer targeted proteins such as epidermal growth factor receptor (EGFR), estrogen receptor (ER), and progesterone receptor (PR). Thus, this work covers the approach for the evolution of new drugs against breast cancer.