Open AccessQuantitative Structure–activity Relationship Studies of Flavonoids Substituted as Anticancer Agents Activity against the Growth of the Hepatic Cancer Cell lines HepG2
Author(s) -
Wisam A. Radhi,
Sadiq M-H. Ismael,
Jasim Alshawi,
Kawkab A. Hussein
Publication year - 2017
Publication title -
international journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 1916-9701
pISSN - 1916-9698
DOI - 10.5539/ijc.v9n2p1
Subject(s) - quantitative structure–activity relationship , chemistry , cytotoxicity , molecular descriptor , cancer cell lines , stereochemistry , regression analysis , computational biology , cancer , cancer cell , in vitro , biochemistry , medicine , mathematics , statistics , biology
Quantitative Structure–Activity Relationship (QSAR) models, based on molecular descriptors, derived from molecular structures, have been used for the prediction for computed the Hepatic Cancer Cell lines HepG2 of flavonoids substituted. QSAR model including some molecular descriptors, regression quality indicates that these descriptors provide valuable information and have significant role in the assessment of the cytotoxicity of compounds under study. Four QSAR equations, for the prediction of cytotoxicity, have been drawn up by using the multiple regression technique, (Eqs 1-4) with the values of R2 ranged from 0.767-0.797, Q2 ranged from 0.765-0.796 and the values of S ranged from 7.051-7.391, while the values of F ranged from 9.328-10.354. The results have shown excellent model by Eq 4. with high R2,F and minimum S by using eight parameters [Gm, nO, nH, nCIC, nBM, nAB, D.M and Ku], and have found and indicated that these parameters have significant role in determining the properties of cytotoxicity. This result encourages the application of QSAR to a wider selection of compounds properties.