期刊
MOLECULES
卷 17, 期 5, 页码 5690-5712出版社
MDPI AG
DOI: 10.3390/molecules17055690
关键词
QSAR; topoisomerase; benzo[c]phenanthridine; cytotoxicity; model assessment; confidence level
资金
- Vietnam's National Foundation for Science and Technology Development - NAFOSTED [104.01.21.09]
Benzo[c]phenanthridine (BCP) derivatives were identified as topoisomerase I (TOP-I) targeting agents with pronounced antitumor activity. In this study, hologram-QSAR, 2D-QSAR and 3D-QSAR models were developed for BCPs on topoisomerase I inbibitory activity and cytotoxicity against seven tumor cell lines including RPMI8402, CPT-K5, P388, CPT45, KB3-1, KBV-1 and KBH5.0. The hologram, 2D, and 3D-QSAR models were obtained with the square of correlation coefficient R-2 = 0.58 - 0.77, the square of the crossvalidation coefficient q(2) = 0.41 - 0.60 as well as the external set's square of predictive correlation coefficient r(2) = 0.51 - 0.80. Moreover, the assessment method based on reliability test with confidence level of 95% was used to validate the predictive power of QSAR models and to prevent over-fitting phenomenon of classical QSAR models. Our QSAR model could be applied to design new analogues of BCPs with higher antitumor and topoisomerase I inhibitory activity.
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