For many years, various drugs have been utilized to treat different cancer types, but some of these treatments come with adverse effects such as liver damage, hypertension, and erectile dysfunction. In the pursuit of alternative therapeutic options, several new compounds have been developed to address this clinical challenge. Yet, the interactions of these compounds with biomolecules involved in cancer development remain largely unclear. With this context in mind, the present study aimed to explore the potential theoretical interaction of a series of pyrimidinone derivatives (compounds 1-27) with the X-linked inhibitor of apoptosis protein (XIAP), a key player in cancer progression, using the Docking model. The findings indicated that certain pyrimidinone derivatives (compounds 1-6, 10, 11, 14, 15, 22-24, 26, and 27) exhibited the ability to bind with the surface of the XIAP protein. In conclusion, these results suggest that some pyrimidinone derivatives may modulate XIAP’s biological activity, making them promising candidates for cancer therapy.
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