Coumarin-dihydropyrimidinone hybrids: design, virtual screening, synthesis and cytotoxic activity against breast cancer

Breast cancer is the most invasive form of cancer in women. It is characterized by over production of oestrogens which is mainly  mediated  by  over-expression  of  aromatase.  In  the  presented  work  we  have  designed  a  library  of  fifty  coumarindihydropyrimidinone hybrids and screened them virtually for their aromatase inhibitory potentials through molecular docking tools. Docking was carried out against human aromatase (PDB Id: 3S7S) using exemestane as standard drug. Six compounds with best docking scores and interactions were selected and also analysed for in silico drug likeliness and toxicity. Further these six compounds were synthesized and characterized through spectrometric techniques. Further these were evaluated for cytotoxic potentials against breast cancer cell lines using MTT assay. Compounds CD8 and CD28 were found most potent among the all. The synthesized compounds must be explored further for discovery of a suitable therapeutic candidate against breast cancer.