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The 3D-QSAR study of antitumor arylsulfonylimidazolidinone derivatives by CoMFA and CoMSIA

Title
The 3D-QSAR study of antitumor arylsulfonylimidazolidinone derivatives by CoMFA and CoMSIA
Authors
Choo H.-Y.P.Choi S.Jung S.-H.Koh H.Y.Pae A.N.
Ewha Authors
박혜영
SCOPUS Author ID
박혜영scopus
Issue Date
2003
Journal Title
Bioorganic and Medicinal Chemistry
ISSN
0968-0896JCR Link
Citation
vol. 11, no. 21, pp. 4585 - 4589
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies for a series of arylsulfonylimidazolidinone derivatives having antitumor activity were conducted using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices anaysis (CoMSIA). The in vitro cytotoxicity against human lung carcinoma (A549) exhibited a strong correlation with steric and electrostatic factors of the molecules. Four different types of models have been built using CoMFA and CoMSIA method with AM1 charge or Gasteiger-Huckel charge. By comparison of the statistical results of these models, model I obtained by CoMFA study with AM1 showed the best predictability of the antitumor activities based on the cross-validated value (0.642), conventional r 2 (0.981), standard error of estimate (0.106) and PRESS value (0.170). © 2003 Elsevier Ltd. All rights reserved.
DOI
10.1016/S0968-0896(03)00530-3
Appears in Collections:
약학대학 > 약학과 > Journal papers
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