QSAR modeling on benzo[c]phenanthridine analogues as topoisomerase I inhibitors and anti-cancer agents.

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Khac-Minh ThaiThi-Ngoc-Phuong Huynh

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 = 0.5-0.80. 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.

References

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Aug 7, 2003·Bioorganic & Medicinal Chemistry·Dajie LiEdmond J LaVoie
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Oct 11, 2008·Chemical Biology & Drug Design·Khac-Minh Thai, Gerhard F Ecker
Feb 17, 2009·Molecular Diversity·Khac-Minh Thai, Gerhard F Ecker
May 28, 2009·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Partha Pratim RoyKunal Roy
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Apr 19, 2012·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Khac-Minh ThaiThi-Ngoc-Phuong Huynh

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Citations

Aug 9, 2015·Computational Biology and Chemistry·Sobia Ahsan HalimTayyab Husnain
Jun 1, 2015·Bioorganic & Medicinal Chemistry Letters·Noriyuki HataeSatoshi Hibino
Jan 30, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Shu-Qin QinDian-Peng Li
Aug 14, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Thai-Son TranKhac-Minh Thai
Jun 7, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Bingke LiChenghua Zhang
Sep 2, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Thai-Son TranKhac-Minh Thai

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Software Mentioned

CoMSIA
Molecular Operating Environment sofware ( MOE )
Rapidminer
CoMFA
MOE
QSAR
Hologram
SYBYL

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