The 3-D QSAR study of anticancer 1-N-substituted imidazo- and pyrrolo-quinoline-4,9-dione derivatives by CoMFA and CoMSIA.

Abstract:

:The 3-D QSAR analysis with new imidazo- and pyrrolo-quinolinedione derivatives was conducted by Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). When crossvalidation value (q(2)) is 0.844 at four components, the Pearson correlation coefficient (r(2)) of the CoMFA is 0.964. In the CoMSIA, q(2) is 0.709 at six components and r(2) is 0.969. Unknown samples were analyzed, using QSAR analyzed results from the CoMFA and CoMSIA methods. Excellent agreement was obtained between, with an error range of 0.01-0.15 the calculated values and measured in vitro cytotoxic activities against human lung A-549 cancer cell lines.

journal_name

Bioorg Med Chem

authors

Suh ME,Kang MJ,Park SY

doi

10.1016/s0968-0896(01)00196-1

subject

Has Abstract

pub_date

2001-11-01 00:00:00

pages

2987-91

issue

11

eissn

0968-0896

issn

1464-3391

pii

S0968089601001961

journal_volume

9

pub_type

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