Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug Design
A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physic-chemical parameters governing the bioactivity of Ruthenium-Staurosporine complexes 2-4 containing an antitumoral-Kinase (TK) pharmacophore sites. The four compounds 1-4 analyzed...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Slovenian Chemical Society
2015-03-01
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| Series: | Acta Chimica Slovenica |
| Subjects: | |
| Online Access: | https://journals.matheo.si/index.php/ACSi/article/view/1357 |
| _version_ | 1828193851364343808 |
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| author | Taibi Ben Hadda Zuhal Karagoz Genc Vijay H. Masand Nadia Nebbache Ismail Warad Shehdeh Jodeh Murat Genc Yahia N. Mabkhot Assem Barakat Hector Salgado Zamora |
| author_facet | Taibi Ben Hadda Zuhal Karagoz Genc Vijay H. Masand Nadia Nebbache Ismail Warad Shehdeh Jodeh Murat Genc Yahia N. Mabkhot Assem Barakat Hector Salgado Zamora |
| author_sort | Taibi Ben Hadda |
| collection | DOAJ |
| description | A computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physic-chemical parameters governing the bioactivity of Ruthenium-Staurosporine complexes 2-4 containing an antitumoral-Kinase (TK) pharmacophore sites. The four compounds 1-4 analyzed here were previously screened for their antitumor activity, compounds 2 and 4 are neutral, whereas analogue compound 3 is a monocation with Ruthenium(II) centre. The highest anti- antitumoractivity was obtained for compounds 3 and 4, which exhibited low IC50 values (0.45 and 8 nM, respectively), superior to Staurosporine derivative (pyridocarbazole ligand 1, 150 x 103 nM). The IC50 of 3 (0.45 nM), represents 20,000 fold increased activity as compared to Staurosporine derivative 1. The increase of bioactivity could be attributed to the existence of pi-charge transfer from Metal-Staurosporine to its (COd---NHd+) antitumor phramacophore site. |
| first_indexed | 2024-04-12T09:14:29Z |
| format | Article |
| id | doaj.art-1047b22cd6b04f5a9f19b11896c0e295 |
| institution | Directory Open Access Journal |
| issn | 1318-0207 1580-3155 |
| language | English |
| last_indexed | 2024-04-12T09:14:29Z |
| publishDate | 2015-03-01 |
| publisher | Slovenian Chemical Society |
| record_format | Article |
| series | Acta Chimica Slovenica |
| spelling | doaj.art-1047b22cd6b04f5a9f19b11896c0e2952022-12-22T03:38:52ZengSlovenian Chemical SocietyActa Chimica Slovenica1318-02071580-31552015-03-0162367968810.17344/acsi.2015.1357232Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug DesignTaibi Ben HaddaZuhal Karagoz GencVijay H. MasandNadia NebbacheIsmail WaradShehdeh JodehMurat GencYahia N. MabkhotAssem BarakatHector Salgado ZamoraA computational Petra/Osiris/Molinspiration/DFT(POM/DFT) based model has been developed for the identification of physic-chemical parameters governing the bioactivity of Ruthenium-Staurosporine complexes 2-4 containing an antitumoral-Kinase (TK) pharmacophore sites. The four compounds 1-4 analyzed here were previously screened for their antitumor activity, compounds 2 and 4 are neutral, whereas analogue compound 3 is a monocation with Ruthenium(II) centre. The highest anti- antitumoractivity was obtained for compounds 3 and 4, which exhibited low IC50 values (0.45 and 8 nM, respectively), superior to Staurosporine derivative (pyridocarbazole ligand 1, 150 x 103 nM). The IC50 of 3 (0.45 nM), represents 20,000 fold increased activity as compared to Staurosporine derivative 1. The increase of bioactivity could be attributed to the existence of pi-charge transfer from Metal-Staurosporine to its (COd---NHd+) antitumor phramacophore site.https://journals.matheo.si/index.php/ACSi/article/view/1357Cancer-Kinase (CK), antitumor agents, Ruthenium-Staurosporine complexes, DFT, Petra/Osiris/Molinspiration (POM) analyses |
| spellingShingle | Taibi Ben Hadda Zuhal Karagoz Genc Vijay H. Masand Nadia Nebbache Ismail Warad Shehdeh Jodeh Murat Genc Yahia N. Mabkhot Assem Barakat Hector Salgado Zamora Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug Design Acta Chimica Slovenica Cancer-Kinase (CK), antitumor agents, Ruthenium-Staurosporine complexes, DFT, Petra/Osiris/Molinspiration (POM) analyses |
| title | Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug Design |
| title_full | Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug Design |
| title_fullStr | Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug Design |
| title_full_unstemmed | Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug Design |
| title_short | Computational POM and DFT Evaluation of Experimental in-vitro Cancer Inhibition of Staurosporine-Ruthenium(II) Complexes: The Power Force of Organometallics in Drug Design |
| title_sort | computational pom and dft evaluation of experimental in vitro cancer inhibition of staurosporine ruthenium ii complexes the power force of organometallics in drug design |
| topic | Cancer-Kinase (CK), antitumor agents, Ruthenium-Staurosporine complexes, DFT, Petra/Osiris/Molinspiration (POM) analyses |
| url | https://journals.matheo.si/index.php/ACSi/article/view/1357 |
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