| Autor: |
Thai KM; Department of Medicinal Chemistry, School of Pharmacy, University of Medicine and Pharmacy, 41 Dinh Tien Hoang St., Dist. 1, Ho Chi Minh City, Vietnam. thaikhacminh@uphcm.edu.vn, Bui QH, Tran TD, Huynh TN |
| Jazyk: |
angličtina |
| Zdroj: |
Molecules (Basel, Switzerland) [Molecules] 2012 May 11; Vol. 17 (5), pp. 5690-712. Date of Electronic Publication: 2012 May 11. |
| DOI: |
10.3390/molecules17055690 |
| Abstrakt: |
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 = 0.5-0.80. 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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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