Abstract
A series of 1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives was synthesized through one-pot condensation reaction; it was confirmed via NMR, FTIR, MS spectra, and element analysis. Then, they were investigated for in vitro cytotoxic activity. These derivatives showed a good cytotoxic activity against three human cancer cell lines counting MCF-7, HepG-2, and AGS. Among these derivatives, molecules 4d and 4h exhibited the highest activity against all cell lines. In vitro cytotoxicity evaluation on all molecules showed that sulfur atom at C2 position, length chain of ester moiety and different substituents on phenyl ring positions of tetrahydropyrimidine influenced the antiproliferative activity. Furthermore, according to docking studies a good correlation between experimental activity and binding affinity was observed. In silico studies of molecules showed the participation of hydrophobic interactions and hydrogen bonds with allosteric site Eg5 active site similar to monastrol, Eg5 inhibitor, and co-crystal ligand.
Graphical Abstract
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Disclosure statement
There are no conflicts of interest.