Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents
Joint Authors
Izadyar, Mohammad
Ghanbari, Zahra
Bozorgmehr, Mohammad R.
Eshtiagh-Hosseini, Hossein
Bahrami, Ahmad R.
Matin, Maryam M.
Khoshkholgh, Maliheh Javan
Housaindokht, Mohammad Reza
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-04-06
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Medicine
Information Technology and Computer Science
Abstract EN
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.
American Psychological Association (APA)
Ghanbari, Zahra& Housaindokht, Mohammad Reza& Izadyar, Mohammad& Bozorgmehr, Mohammad R.& Eshtiagh-Hosseini, Hossein& Bahrami, Ahmad R.…[et al.]. 2014. Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents. The Scientific World Journal،Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-1050874
Modern Language Association (MLA)
Ghanbari, Zahra…[et al.]. Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents. The Scientific World Journal No. 2014 (2014), pp.1-10.
https://search.emarefa.net/detail/BIM-1050874
American Medical Association (AMA)
Ghanbari, Zahra& Housaindokht, Mohammad Reza& Izadyar, Mohammad& Bozorgmehr, Mohammad R.& Eshtiagh-Hosseini, Hossein& Bahrami, Ahmad R.…[et al.]. Structure-Activity Relationship for Fe(III)-Salen-Like Complexes as Potent Anticancer Agents. The Scientific World Journal. 2014. Vol. 2014, no. 2014, pp.1-10.
https://search.emarefa.net/detail/BIM-1050874
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1050874