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QSAR STUDY OF FLAVONOID—METAL COMPLEXES AND THEIR ANTICANCER ACTIVITIES

Flavonoid-metal complexes have anticancer activities. However, the quantitative structureactivity relationship (QSAR) of flavonoid—metal complexes and their anticancer activities has not been known so far. Based on the 14 structures of flavonoid—metal complexes and their anticancer activities for HepG2 from the references, we optimised their structures using the density functional theory (DFT) method, and subsequently calculated 19 quantum chemical descriptors, such as dipole, charge, and energy. Then, we chose several quantum chemical descriptors that are very important for IC50 which represents the anticancer activities of flavonoid—metal complexes for HepG2 through the stepwise linear regression method. Meanwhile, we obtained six new variables through the principal component analysis. Finally, we built QSAR models based on those important quantum chemical descriptors, six new variables as independent variables, and IC50 as a dependent variable using an artificial neural network (ANN). At last, we validated the models using the experimental data from the references. The results show that models presented in this paper are accurate and predictive.

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2015. 56, 2 - – - UDC 541.6:547.13:546.562 QSAR STUDY OF FLAVONOID—METAL COMPLEXES AND THEIR ANTICANCER ACTIVITIES J.-Z. Qian1,2, B.-C. Wang1, Y. Fan3, J. Tan4, X. Yang5 1Bioengineering College, Chongqing University, Chongqing, China E-mail: wangbc2000@126.com (B.-C. Wang) 2Laboratory and Equipment Managing Section, Chongqing University, Chongqing, China 3Chongqing Telecom Planning and Designing Institute Co., Ltd, Chongqing, China 4Department of Biological and Chemical Engineering, Chongqing University of Education, Chongqing, China 5Chongqing Normal University, Chongqing, China Received August, 27, 2013 Revised — October, 18, 2013 Flavonoid-metal complexes have anticancer activities. <...> Based on the 14 structures of flavonoid—metal complexes and their anticancer activities for HepG2 from the references, we optimised their structures using the density functional theory (DFT) method, and subsequently calculated 19 quantum chemical descriptors, such as dipole, charge, and energy. <...> Then, we chose several quantum chemical descriptors that are very important for IC50 which represents the anticancer activities of flavonoid—metal complexes for HepG2 through the stepwise linear regression method. <...> Meanwhile, we obtained six new variables through the principal component analysis. <...> Finally, we built QSAR models based on those important quantum chemical descriptors, six new variables as independent variables, and IC50 as a dependent variable using an artificial neural network (ANN). <...> Keywords: flavonoid—metal complexes, quantum chemistry descriptors, anticancer, artificial neural network (ANN), quantitative structure-activity relationship (QSAR). <...> The groups of flavonoids that chelate with metals are 3-OH, 4C=O, 5-OH or —OH on catechol. <...> Stepwise linear regression and principal component analysis. <...> Principal component analysis is used to compress a pool of descriptors into principal components as new variables, and the new variables can affect the original variables. <...> We can further obtain new independent variables that consist of original variables through principal component analysis. <...> Based on the results of the stepwise linear regression and the principal component analysis, we chose important quantum chemical descriptors and F as the independent variables, respectively, and IC50 as the dependent variable. <...> Eleven sets <...>
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