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Journal of Chemistry
Volume 2016, Article ID 5134732, 12 pages
Research Article

Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives

1Department of Pharmacology, Toxicology and Biochemistry, Faculty of Pharmacy, Future University in Egypt, 90th Street, New Cairo, Egypt
2Computational Chemistry Unit, Department of Chemistry, Faculty of Science, Ain Shams University, Abbassia, Cairo 11566, Egypt

Received 3 June 2016; Accepted 25 July 2016

Academic Editor: Adrienn Ruzsinszky

Copyright © 2016 Yousra Abdel-Mottaleb and M. S. A. Abdel-Mottaleb. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


Molecular modeling results reported in this paper are crucial in highlighting the quantitative relationship between the optimized structure and computed molecular properties related to four newly synthesized uracil derivatives with promising biological potential as anticancer bioactive agents. Moreover, 5-fluorouracil (5-FU) and its tautomers and thiouracils molecular properties are studied and correlated with their biological activities. The great medical importance of these and similar molecular systems requires research on their quantitative structure-activity relationships (QSAR) in order to further improve our knowledge about how receptor binding, selectivity, and pharmacological effects are achieved. Modeling is performed in the ground and the first singlet excited states using density functional theory (DFT) and its time-dependent extension (TD-DFT), respectively.