Synthesis, Molecular Docking, in silico Druglikeness: In vitro Cytotoxicity Study on MCF-7 Cell Line of Quinazolin-4-one Scaffold

Background: Quinazolinone compounds are a preferred class of multi-agent therapeutics in the domains of biology and pharmacology. One of this scaffold's most notable biological functions is its anticancer properties. Numerous well-known quinazolines with anticancer properties operate on diverse molecular targets via distinct methods. Hence, the present study is planned to design the new series of substituted Quinazolinone derivatives and synthesize, carry out molecular docking studies for the proposed compounds against EGFR TK-PDB: 1M17 and CDK-PDB: 2KW6 receptor by using PyRx virtual screening tools Auto-dock vina software 0.9 version and to screen the compounds for their in vitro cytotoxicity against MCF-7 breast cancer cell line. Materials and Methods: A unique set of compounds, dihydro-quinazolinone QS1-QS4, and its scaffold, were created. Recrystallization by ethanol purifies every produced chemical. The protein was downloaded from PDB and Auto-dock vina PyRx (0.8) was used to predict it in silico studies. Results: TLC and IR are used to describe each derivative. The produced compounds were tested for their ability to inhibit cancer in vitro using the MCF7 cancer cell line and reference medication doxorubicin. The results of the molecular docking study indicated that the synthesized compounds had a good binding affinity for the 1M17 and 2KW6 macromolecules. Conclusion: The MTT assay was used to screen the synthesized compounds based on docking score and assess their anticancer activities in vitro. The molecule that was produced and evaluated showed increased activity and was also screened for in vitro cytotoxicity against the MCF-7 breast cancer cell line, which results in concentration rises and decreases in cell viability.