Chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell QSAR study

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作   者：

Dimic, Dusan;  Mercader, Andrew G.;  Castro, Eduardo A.; 

作者机构：

Fac Phys Chem;  Belgrade 11581;  CONICET;  Diag 113 & 64;  RA-1900 La Plata;  INIFTA;  Inst Invest Fis Quim Teor & Aplicadas;  Univ Belgrade;  Argentina;  Serbia;  CCT La Plata;  UNLP;  Buenos Aires; 

关键词：

MCF-7 breast cancer cells;  Chalcones;  Enhanced Replacement Method;  QSAR;  Cytotoxicity;  Anticancer; 

期刊名称：

Chemometrics and Intelligent Laboratory Systems

i s s n：

0169-7439

年卷期：

2015 年 146 卷

页   码：

378-384

页   码：

摘   要：

Chalcones and their derivatives possess a wide range of significant pharmacological activities; among the most important ones is their anticancer activity. For this reason we performed a Quantitative Structure-Activity Relationships (QSAR) study of their anticancer activity against MCF-7 human breast cancer cell lines. In this work, several descriptor options were tested on the dataset containing 93 molecular structures, using ERM (Enhanced Replacement Method). The best models were found using merely two dimensional descriptors. The two dimensional descriptor pool was further expanded using several nonlinear transformations, which resulted in an optimal five molecular descriptor model that showed very good predictive ability. Thus, ERM was capable of finding a simple to interpret and understand model that nonetheless addresses nonlinearities between the descriptors and the activity. Furthermore, the acquired model is very straightforward to use since it does not require the optimization of chemical structures for the calculation of three dimensional descriptors. (C) 2015 Elsevier B.V. All rights reserved.