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oai:ojs.www.eurjchem.com:article/1765 2018-09-30T08:12:27Z eurjchem:ART driver

QSAR and docking studies of α,β-unsaturated carbonyl compounds against human breast adenocarcinoma cell line MCF-7 Almahdi, Maysoon Mohammed Saeed, Ahmed Elsadig Mohamed Metwally, Nadia Hanafy QSAR c-Met MCF-7 Cancer Molecular docking α β-unsaturated compounds A quantitative structure-activity relationships (QSAR) studies were carried out by correlating activity against human breast adenocarcinoma cell line MCF-7 of series of α,β-unsaturated carbonyl compounds with their physicochemical descriptors using multiple linear regression method. The predictability of the QSAR model was estimated using internal and external predictivity methods. The best QSAR model was selected, having the squared correlation coefficient r2 = 0.84684, correlation coefficient r = 0.9202, standard deviation s = 0.38484, and cross-validated squared correlation coefficient Q2 = 0.7621. Model obtained was used to predicted the activity against breast cancer for a set of designed α,β-unsaturated carbonyl compounds (A1-A16). Docking studies was performed for A1-A16 compounds to evaluated their inhibition on c-Met kinase, which has been overexpressed in a number of cancers. Atlanta Publishing House LLC 2018-09-30 info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion application/pdf https://www.eurjchem.com/index.php/eurjchem/article/view/1765 10.5155/eurjchem.9.3.275-280.1765 European Journal of Chemistry; Vol. 9 No. 3 (2018): September 2018; 275-280 2153-2257 2153-2249 eng https://www.eurjchem.com/index.php/eurjchem/article/view/1765/pdf_1765 Copyright (c) 2018 Authors