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Molecules 2015, 20(5), 8634-8653;

Synthesis, Biological Activities, and Quantitative Structure–Activity Relationship (QSAR) Study of Novel Camptothecin Analogues

Local and National Joint Engineering Laboratory of Biopesticide High-Efficient Preparation Technology, Zhejiang A&F University, Lin'an 311300, China
School of Pharmacy, Lanzhou University, Lanzhou 730000, China
These authors contributed equally to this work.
Authors to whom correspondence should be addressed.
Academic Editor: Joshua G. Pierce
Received: 7 April 2015 / Revised: 18 April 2015 / Accepted: 27 April 2015 / Published: 13 May 2015
(This article belongs to the Special Issue Natural Product Synthesis: A Platform for Discovery)
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In continuation of our program aimed at the development of natural product-based pesticidal agents, three series of novel camptothecin derivatives were designed, synthesized, and evaluated for their biological activities against T. Cinnabarinus, B. brassicae, and B. xylophilus. All of the derivatives showed good-to-excellent activity against three insect species tested, with LC50 values ranging from 0.00761 to 0.35496 mmol/L. Remarkably, all of the compounds were more potent than CPT against T. Cinnabarinus, and compounds 4d and 4c displayed superior activity (LC50 0.00761 mmol/L and 0.00942 mmol/L, respectively) compared with CPT (LC50 0.19719 mmol/L) against T. Cinnabarinus. Based on the observed bioactivities, preliminary structure–activity relationship (SAR) correlations were also discussed. Furthermore, a three-dimensional quantitative structure–activity relationship (3D-QSAR) model using comparative molecular field analysis (CoMFA) was built. The model gave statistically significant results with the cross-validated q2 values of 0.580 and correlation coefficient r2 of 0.991 and of 0.993. The QSAR analysis indicated that the size of the substituents play an important in the activity of 7-modified camptothecin derivatives. These findings will pave the way for further design, structural optimization, and development of camptothecin-derived compounds as pesticidal agents. View Full-Text
Keywords: camptothecin; synthesis; biological activity; SAR analysis; CoMFA camptothecin; synthesis; biological activity; SAR analysis; CoMFA

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

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Wu, D.; Zhang, S.-Y.; Liu, Y.-Q.; Wu, X.-B.; Zhu, G.-X.; Zhang, Y.; Wei, W.; Liu, H.-X.; Chen, A.-L. Synthesis, Biological Activities, and Quantitative Structure–Activity Relationship (QSAR) Study of Novel Camptothecin Analogues. Molecules 2015, 20, 8634-8653.

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