Molecular docking, anticancer activity and characterization of new prepared compounds derived from oxazoline

The present research focuses on the exploration of novel biologically active heterocyclic compounds, including ۱-aryl-۳-(۲-(۴-chlorophenyl)-۵-methyl-۱,۳-oxazol-۴-yl)-propanone ۶(a-e) and [۵-aryl-۳-(۲-{(۴-chlorophenyl)-۵-methyl-۱,۳-oxazol-۴-yl)}-۴,۵-dihydro-۱H-pyrazol-۱-yl)]-(pyridin-۴-yl) methanone ۷(a-e), which incorporate biologically significant heterocyclic frameworks such as oxazoles, pyridines, and pyrazolines. Various spectroscopic and analytical techniques, including FT-IR, ۱H NMR, ۱۳C NMR, and mass spectrometry, were employed to determine the structures of these compounds. Owing to their potential anticancer properties, these synthesized compounds were evaluated by the National Cancer Institute against a panel of cancer cell lines. Among the tested compounds, oxazoline derivatives demonstrated notable interest. Specifically, compound (۵) ((Z)-۲-chloro-N-(۳-hydroxy-۴-((۳-oxo-۱-(piperazin-۱-ylmethyl)indolin-۲-ylidene)amino)phenyl)acetamide) exhibited the highest efficacy. The study revealed that compound (۵) displayed significant activity against kidney cancer cell lines CAKI and A۴۹۸, surpassing the performance of other tested compounds. This was evidenced by its lower IC₅₀ values compared to reference drugs, highlighting its potent ability to inhibit cancer cell proliferation and induce cytotoxic effects. These findings underscore the potential of compound (۵) as a promising candidate for the development of targeted kidney cancer therapies, warranting further biological and pharmacological investigations. In addition to their anticancer properties, all synthesized compounds were also assessed for in-vitro antifungal and antibacterial activities. The results demonstrated that these compounds exhibited excellent efficacy against pathogenic bacteria. Furthermore, molecular docking studies provided additional insights, indicating the potential of these compounds to overcome cancer cell resistance to pharmaceutical treatments.

کلیدواژه ها:

Heterocycles membered rings ، Oxazoline ، anticancer activity ، Drugs Molecular Docking