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. <...> 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). <...> Keywords: flavonoid—metal complexes, quantum chemistry descriptors, anticancer, artificial neural network (ANN), quantitative structure-activity relationship (QSAR). <...> INTRODUCTION Flavonoids (classified as flavonoid, flavonol, flavonone, flavanonol, isoflavone, etc. according to different structural characteristics) can act as metallic chelators due to their peculiar structures [ 1 ]. <...> In general, flavonoids chelate with metal ions to form complexes that have new pharmacological activities and enhance the intrinsic pharmacological activities. <...> More attention is focused on flavonoid— metal complexes, especially their synthesis and pharmacological properties [ 2 <...>