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2-芳基-1,8-萘啶-4(1H)-酮的细胞毒性活性和三维定量构效关系。

Cytotoxic Activity and Three-Dimensional Quantitative Structure Activity Relationship of 2-Aryl-1,8-naphthyridin-4-ones.

机构信息

College of Pharmacy, Chung-ang University, Seoul 156-756, Korea.

出版信息

Korean J Physiol Pharmacol. 2009 Dec;13(6):511-6. doi: 10.4196/kjpp.2009.13.6.511. Epub 2009 Dec 31.

DOI:10.4196/kjpp.2009.13.6.511
PMID:20054500
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2802314/
Abstract

A series of substituted 2-arylnaphthyridin-4-one analogues, which were previously synthesized in our laboratory, were evaluated for their in vitro cytotoxic activity against human lung cancer A549 and human renal cancer Caki-2 cells using MTT assay. Some compounds (11, 12, and 13) showed stronger cytotoxicity than colchicine against both tumor cell lines, and compound 13 exhibited the most potent activity with IC(50) values of 2.3 and 13.4 microM, respectively. Three-dimensional quantitative structure activity relationship (3D-QSAR) studies of comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed. Predictive 3D-QSAR models were obtained with q(2) values of 0.869 and 0.872 and r(2) (ncv) values of 0.983 and 0.993 for CoMFA and CoMSIA, respectively. These results demonstrate that CoMFA and CoMSIA models could be reliably used in the design of novel cytotoxic agents.

摘要

我们实验室之前合成了一系列取代的 2-芳基萘啶-4-酮类似物，并用 MTT 法评估了它们对人肺癌 A549 和人肾癌细胞 Caki-2 的体外细胞毒性。一些化合物（11、12 和 13）对两种肿瘤细胞系的细胞毒性均强于秋水仙碱，而化合物 13 的活性最强，其 IC50 值分别为 2.3 和 13.4 μM。对比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）进行了三维定量构效关系（3D-QSAR）研究。CoMFA 和 CoMSIA 的预测 3D-QSAR 模型的 q2 值分别为 0.869 和 0.872，r2(ncv) 值分别为 0.983 和 0.993。这些结果表明，CoMFA 和 CoMSIA 模型可可靠地用于设计新型细胞毒性剂。