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<p><strong>DFT, TD-DFT and Biological Activity Studies of Some Maleanilic Acid Derivatives Ligands and Their Organometallic Complexes</strong></p>

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Title Statement <p><strong>DFT, TD-DFT and Biological Activity Studies of Some Maleanilic Acid Derivatives Ligands and Their Organometallic Complexes</strong></p>
 
Added Entry - Uncontrolled Name Oraby, Kholoud R.; Assistant Lecturer, Aswan University
Hassan, Fatma S M; Prof. Dr., Aswan University
Zayed, Mohamed A.
Mohamed, Adila E.
Abdellah, Islam M.; Assistant Professor, Aswan University, Faculty of Science
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Uncontrolled Index Term Maleanilic acid derivatives, Organometallic complexes, Anticancer activity, DFT, HOMO/LUMO, TD-DFT
 
Summary, etc. <p>This study is a complementary study to our previous study that included the synthesis and characterization of some maleanilic acid derivatives ligands <strong>(L<sup>1-4</sup>)</strong> and their metal carbonyl complexes <strong>(2-4)<sub>a-d</sub></strong> as effective compounds for cancer cell inhibition against three cancer cell lines: HCT-116 (colon cancer), HepG-2 cells (Hepatocellular cancer) and MCF-7 (breast cancer). The activity data manifested that p-nitrophenyl maleanilic acid ligand (L2) and its chromium complex <strong>(2b)</strong> showed higher inhibitory than the other complexes against the tested cancer cells. Additionally, DFT and TD-DFT studies were performed to investigate their frontier molecular orbital (FMO), optical properties, and the correlation between the structure and biological activity. The calculated optical energy gap (<em>E<sub>g</sub></em>) was in the range of 1.78- 2.13 eV, and electron cloud delocalization of HOMO/LUMO levels revealed that all complexes show effective charge separation. DFT results show a great relation between <em>E</em><sub>g</sub> values of the carbonyl complexes and their experimental biological activity. Where it was obvious that complex (<strong>2b</strong>) with the lowest (<em>E<sub>g</sub></em>) value exhibits the highest inhibition potency against cancer cells. In contrast, complex (<strong>2d</strong>) with the highest (<em>E<sub>g</sub></em>) value exhibits the lowest inhibition potency. These results translate the reverse relationship between <em>E<sub>g</sub></em><sub> </sub>values of the complexes and the inhibition potency against cancer cells.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2021-12-17 10:55:09
 
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http://op.niscair.res.in/index.php/IJCA/article/view/55295
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 60, ##issue.no## 12 (2021): INDIAN JOURNAL OF CHEMISTRY- SECTION A
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/55295/465579141
http://op.niscair.res.in/index.php/IJCA/article/download/55295/465579147
 
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