DESIGN OF LOW CYTOTOXICITY DIARYLANILINE DERIVATIVES BASED ON QSAR RESULTS: AN APPLICATION OF ARTIFICIAL NEURAL NETWORK MODELLING

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ID: 101710
2016
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Abstract
Study on cytotoxicity of diarylaniline derivatives by using quantitative structure-activity relationship (QSAR) has been done. The structures and cytotoxicities of  diarylaniline derivatives were obtained from the literature. Calculation of molecular and electronic parameters was conducted using Austin Model 1 (AM1), Parameterized Model 3 (PM3), Hartree-Fock (HF), and density functional theory (DFT) methods.  Artificial neural networks (ANN) analysis used to produce the best equation with configuration of input data-hidden node-output data = 5-8-1, value of r2 = 0.913; PRESS = 0.069. The best equation used to design and predict new diarylaniline derivatives.  The result shows that compound N1-(4′-Cyanophenyl)-5-(4″-cyanovinyl-2″,6″-dimethyl-phenoxy)-4-dimethylether benzene-1,2-diamine) is the best-proposed compound with cytotoxicity value (CC50) of 93.037 μM.
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arief2016designmolekul Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Arief, Ihsanul;Armunanto, Ria;Setiaji, Bambang;Fachrie, Muhammad;
Journal molekul
Year 2016
DOI
DOI not found
URL
http://ojs.jmolekul.com/ojs/index.php/jm/article/view/242
Keywords
chemistry Organic Chemistry Technology (General) Science physics nuclear and particle physics. atomic energy. radioactivity

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