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Molecules 2012, 17(5), 5690-5712; doi:10.3390/molecules17055690
Article

QSAR Modeling on Benzo[c]phenanthridine Analogues as Topoisomerase I Inhibitors and Anti-cancer Agents

* ,
,
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Department of Medicinal Chemistry, School of Pharmacy, University of Medicine and Pharmacy at Ho Chi Minh City, 41 Dinh Tien Hoang St., Dist. 1, Ho Chi Minh City, Vietnam
* Author to whom correspondence should be addressed.
Received: 5 April 2012 / Revised: 25 April 2012 / Accepted: 4 May 2012 / Published: 11 May 2012
(This article belongs to the Special Issue QSAR and Its Applications)
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Abstract

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-1and KBH5.0. The hologram, 2D, and 3D-QSAR models were obtained with the square of correlation coefficient R2 = 0.58 − 0.77, the square of the crossvalidation coefficient q2 = 0.41 − 0.60 as well as the external set’s square of predictive correlation coefficient r2 = 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.
Keywords: QSAR; topoisomerase; benzo[c]phenanthridine; cytotoxicity; model assessment; confidence level QSAR; topoisomerase; benzo[c]phenanthridine; cytotoxicity; model assessment; confidence level
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Thai, K.-M.; Bui, Q.-H.; Tran, T.-D.; Huynh, T.-N.-P. QSAR Modeling on Benzo[c]phenanthridine Analogues as Topoisomerase I Inhibitors and Anti-cancer Agents. Molecules 2012, 17, 5690-5712.

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