Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives
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. Moreo...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2016-01-01
|
| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2016/5134732 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832552030836621312 |
|---|---|
| author | Yousra Abdel-Mottaleb M. S. A. Abdel-Mottaleb |
| author_facet | Yousra Abdel-Mottaleb M. S. A. Abdel-Mottaleb |
| author_sort | Yousra Abdel-Mottaleb |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-987a8be2d49c4e98ab2adda5b19e91f1 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-987a8be2d49c4e98ab2adda5b19e91f12025-02-03T05:59:43ZengWileyJournal of Chemistry2090-90632090-90712016-01-01201610.1155/2016/51347325134732Molecular Modeling Studies of Some Uracil and New Deoxyuridine DerivativesYousra Abdel-Mottaleb0M. S. A. Abdel-Mottaleb1Department of Pharmacology, Toxicology and Biochemistry, Faculty of Pharmacy, Future University in Egypt, 90th Street, New Cairo, EgyptComputational Chemistry Unit, Department of Chemistry, Faculty of Science, Ain Shams University, Abbassia, Cairo 11566, EgyptMolecular 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.http://dx.doi.org/10.1155/2016/5134732 |
| spellingShingle | Yousra Abdel-Mottaleb M. S. A. Abdel-Mottaleb Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives Journal of Chemistry |
| title | Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives |
| title_full | Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives |
| title_fullStr | Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives |
| title_full_unstemmed | Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives |
| title_short | Molecular Modeling Studies of Some Uracil and New Deoxyuridine Derivatives |
| title_sort | molecular modeling studies of some uracil and new deoxyuridine derivatives |
| url | http://dx.doi.org/10.1155/2016/5134732 |
| work_keys_str_mv | AT yousraabdelmottaleb molecularmodelingstudiesofsomeuracilandnewdeoxyuridinederivatives AT msaabdelmottaleb molecularmodelingstudiesofsomeuracilandnewdeoxyuridinederivatives |