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Original Article

J App Pharm Sci. 2014; 4(12): 102-111


Design, synthesis, molecular docking of new thiopyrimidine-5-carbonitrile derivatives and their cytotoxic activity against HepG2 cell line

Ahmad F. Eweas, Qasem M.A. Abdallah, Emad S.I. Hassan.




Abstract

A series of new thiopyrimidine derivatives were synthesized via the reaction of ethyl cyanoacetate with thiourea and the appropriate aldehydes namely, 3-methoxy-benzaldehyde, 2, 5-dimethoxy-benzaldehyde and 3,5-dimethoxy-benzaldehyde to give the corresponding pyridine thiones 1a-c. Compounds 1a-c were then chlorinated to give the corresponding chloro compounds 2a-c, which then underwent variant cyclocondensation reactions to afford different cyclized compounds 3-10. On the other hand, 1a-c were condensed with monochloroacetic acid and different aldehydes to give 11-14. Some of the new derivatives were selected for cytotoxicity evaluation against HepG2 cell line in comparison to 5-FU as a reference drug. Among all tested compounds, compound 4a was the most potent with IC50 value of 13.18 µM. Furthermore, a docking study of the most active compounds was carried out with thymidylate synthase enzyme. Structures of all new compounds were elucidated by their correct elemental analysis and spectral data.

Key words: Thiopyrimidine-5-carbonitrile derivatives, HepG2 cell line, Molecular docking






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