title: Structure-activity relationship for Fe(III)-salen-like complexes as potent anticancer agents.
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.
authors: Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 9177948974, Iran.
authors: Zahra
authors: Z
authors: Ghanbari
authors: Institute of Biotechnology, Ferdowsi University of Mashhad, Mashhad 9177948974, Iran.
authors: Mohammad R
authors: MR
authors: Housaindokht
authors: Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 9177948974, Iran.
authors: Mohammad
authors: M
authors: Izadyar
authors: Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad 9187147578, Iran.
authors: Mohammad R
authors: MR
authors: Bozorgmehr
authors: Institute of Biotechnology, Ferdowsi University of Mashhad, Mashhad 9177948974, Iran.
authors: Hossein
authors: H
authors: Eshtiagh-Hosseini
authors: Institute of Biotechnology, Ferdowsi University of Mashhad, Mashhad 9177948974, Iran.
authors: Ahmad R
authors: AR
authors: Bahrami
authors: Institute of Biotechnology, Ferdowsi University of Mashhad, Mashhad 9177948974, Iran.
authors: Maryam M
authors: MM
authors: Matin
authors: Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 9177948974, Iran.
authors: Maliheh Javan
authors: MJ
authors: Khoshkholgh
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology; D002470:Cell Survival / Q000187:drug effects; D005290:Ferric Compounds / Q000737:chemistry* / Q000494:pharmacology; D006801:Humans; D016014:Linear Models; D061986:MCF-7 Cells; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship
chemical_list: D000970:Antineoplastic Agents; D005290:Ferric Compounds