Design, synthesis, molecular docking of novel quinazolinone-azole derivatives as anticancer agents

Document Type : Original Article

Authors

1 Department of Medicinal Chemistry, School of Pharmacy, Shiraz University of Medical Sciences, Shiraz, Iran.

2 Iran-shiraz

10.30476/tips.2025.105887.1285

Abstract

Cancer encompasses a diverse group of diseases characterized by uncontrolled cell division, leading to immune system impairment and the potential to metastasize to other regions of the body. Globally, cancer represents a significant threat to public health, ranking as the second most prevalent cause of death following cardiovascular diseases. Cancer is generic term for many diseases that causes cells to divided uncontrobly and damage to the immune system and spread to other part of body. Cancer as the second leading causes of mortality, after cardiovascular diseases, is a great concern for human health worldwide Quinazoline and azole derivatives are important classes of compounds in medicinal chemistry with a wide variety of biological activities. Here, five quinazoline-azole hybrids were designed and synthesized as cytotoxic agents. The chemical structures of new compounds were confirmed using spectroscopic methods. Molecular docking studies were done on epidermal growth factor receptor (EGFR) as a potential target for quinazoline and azole derivatives. The binding energies and interactions of these ligands toward the active site of EGFR were analyzed in comparison with erlotinib. Interestingly, all compounds showed lower binding energies than erlotinib. In silico physicochemical parameters and ADME profiling calculations were also performed.

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