Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents
Quantitative structure activity relationship (QSAR) for the anticancer activity of Fe(III)-salen and salen-like complexes was studied. The methods of density function theory (B3LYP/LANL2DZ) were used to optimize the structures. A pool of descriptors was calculated: 1497 theoretical descriptors and...
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| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2014-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1155/2014/745649 |
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| author | Zahra Ghanbari Mohammad R. Housaindokht Mohammad Izadyar Mohammad R. Bozorgmehr Hossein Eshtiagh-Hosseini Ahmad R. Bahrami Maryam M. Matin Maliheh Javan Khoshkholgh |
| author_facet | Zahra Ghanbari Mohammad R. Housaindokht Mohammad Izadyar Mohammad R. Bozorgmehr Hossein Eshtiagh-Hosseini Ahmad R. Bahrami Maryam M. Matin Maliheh Javan Khoshkholgh |
| author_sort | Zahra Ghanbari |
| collection | DOAJ |
| description | Quantitative structure activity relationship (QSAR) for the anticancer activity of Fe(III)-salen and salen-like complexes was studied. The methods of density function theory (B3LYP/LANL2DZ) were used to optimize the structures. A pool of descriptors was calculated: 1497 theoretical descriptors and quantum-chemical parameters, shielding NMR, and electronic descriptors. The study of structure and activity relationship was performed with multiple linear regression (MLR) and artificial neural network (ANN). In nonlinear method, the adaptive neuro-fuzzy inference system (ANFIS) was applied in order to choose the most effective descriptors. The ANN-ANFIS model with high statistical significance (R2train=0.99, RMSE = 0.138, and Q2LOO=0.82) has better capability to predict the anticancer activity of the new compounds series of this family. Based on this study, anticancer activity of this compound is mainly dependent on the geometrical parameters, position, and the nature of the substituent of salen ligand. |
| format | Article |
| id | doaj-art-6c24d0628fdf435a9241e9b36619a2f0 |
| institution | OA Journals |
| issn | 2356-6140 1537-744X |
| language | English |
| publishDate | 2014-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-6c24d0628fdf435a9241e9b36619a2f02025-08-20T02:06:07ZengWileyThe Scientific World Journal2356-61401537-744X2014-01-01201410.1155/2014/745649745649Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer AgentsZahra Ghanbari0Mohammad R. Housaindokht1Mohammad Izadyar2Mohammad R. Bozorgmehr3Hossein Eshtiagh-Hosseini4Ahmad R. Bahrami5Maryam M. Matin6Maliheh Javan Khoshkholgh7Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 9177948974, IranInstitute of Biotechnology, Ferdowsi University of Mashhad, Mashhad 9177948974, IranDepartment of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 9177948974, IranDepartment of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad 9187147578, IranInstitute of Biotechnology, Ferdowsi University of Mashhad, Mashhad 9177948974, IranInstitute of Biotechnology, Ferdowsi University of Mashhad, Mashhad 9177948974, IranInstitute of Biotechnology, Ferdowsi University of Mashhad, Mashhad 9177948974, IranDepartment of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 9177948974, IranQuantitative structure activity relationship (QSAR) for the anticancer activity of Fe(III)-salen and salen-like complexes was studied. The methods of density function theory (B3LYP/LANL2DZ) were used to optimize the structures. A pool of descriptors was calculated: 1497 theoretical descriptors and quantum-chemical parameters, shielding NMR, and electronic descriptors. The study of structure and activity relationship was performed with multiple linear regression (MLR) and artificial neural network (ANN). In nonlinear method, the adaptive neuro-fuzzy inference system (ANFIS) was applied in order to choose the most effective descriptors. The ANN-ANFIS model with high statistical significance (R2train=0.99, RMSE = 0.138, and Q2LOO=0.82) has better capability to predict the anticancer activity of the new compounds series of this family. Based on this study, anticancer activity of this compound is mainly dependent on the geometrical parameters, position, and the nature of the substituent of salen ligand.http://dx.doi.org/10.1155/2014/745649 |
| spellingShingle | Zahra Ghanbari Mohammad R. Housaindokht Mohammad Izadyar Mohammad R. Bozorgmehr Hossein Eshtiagh-Hosseini Ahmad R. Bahrami Maryam M. Matin Maliheh Javan Khoshkholgh Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents The Scientific World Journal |
| title | Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents |
| title_full | Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents |
| title_fullStr | Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents |
| title_full_unstemmed | Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents |
| title_short | Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents |
| title_sort | structure activity relationship for fe iii salen like complexes as potent anticancer agents |
| url | http://dx.doi.org/10.1155/2014/745649 |
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