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. 2014:2014:745649.
doi: 10.1155/2014/745649. Epub 2014 Apr 6.

Structure-activity relationship for Fe(III)-salen-like complexes as potent anticancer agents

Zahra Ghanbari  1 , Mohammad R Housaindokht  2 , Mohammad Izadyar  1 , Mohammad R Bozorgmehr  3 , Hossein Eshtiagh-Hosseini  2 , Ahmad R Bahrami  2 , Maryam M Matin  2 , Maliheh Javan Khoshkholgh  1
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Structure-activity relationship for Fe(III)-salen-like complexes as potent anticancer agents

Zahra Ghanbari et al. ScientificWorldJournal. 2014.

Abstract

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 (R (2) train = 0.99, RMSE = 0.138, and Q (2) LOO = 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.

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Figures

Figure 1
Figure 1
Structure of the complexes studied.
Figure 2
Figure 2
The architecture of feedforward neural network.
Figure 3
Figure 3
Results and comparison of MLR-stepwise and ANN-ANFIS models.
Figure 4
Figure 4
Importance of the position and nature of the substituent of the salen ligand.
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