Novel 2-thiopyrimidine derivatives as CDK2 inhibitors: molecular modeling, synthesis, and anti-tumor activity evaluation
Fathalla, OAM; Ismail, MAH; Anwar, MM; Abouzid, Khaled; Ramadan, AAK;
Abstract
A novel series of pyrimidine-benzenesulfonamide derivatives as potential cyclin-dependent kinase 2 inhibitors were designed depending upon the molecular docking simulation study. This study was preceded by modification and optimization of the lead compound 4-(2-amino-4-methylthiazol-5-yl)-N-(3- nitrophenyl) pyrimidin-2-amine. The target proposed compounds were synthesized using the derivative 6-(3,4-dimethoxyphenyl)-4-oxo-2-thioxo-1,2,3,4- tetrahydropyrimidine-5-carbonitrile (1) as a key starting compound. Some of the synthesized derivatives were selected as representative examples to evaluate their anti-proliferative activity against cultured human Hela cell line using doxorubicin as a reference drug and the results obtained were correlated with the data of molecular modeling simulation study. The structures of the novel derivatives were confirmed on the bases of micro-analytical and spectral data. © 2012 Springer Science+Business Media, LLC.
Other data
Title | Novel 2-thiopyrimidine derivatives as CDK2 inhibitors: molecular modeling, synthesis, and anti-tumor activity evaluation | Authors | Fathalla, OAM; Ismail, MAH; Anwar, MM; Abouzid, Khaled ; Ramadan, AAK | Keywords | Docking;Pyrimidine-benzenesulfonamides;CDK2;Anti-proliferative activity;Hela cell line;CYCLIN-DEPENDENT KINASES;PURINE | Issue Date | 2013 | Publisher | SPRINGER BIRKHAUSER | Journal | Medicinal Chemistry Research | Volume | 22 | Start page | 659 | End page | 673 | ISSN | 1054-2523 | DOI | 10.1007/s00044-012-0051-9 | Scopus ID | 2-s2.0-84873995144 | Web of science ID | WOS:000313711700014 |
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